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platinhom/G09TestDetails.txt

Created January 31, 2018 10:17
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Gaussian09 Test Examples
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G09TestDetails.txt
Test0000: Water with archiving
# SP, RHF/STO-3G punch=archive trakio scf=conventional
Test0001: SINGLET DELTA STO-3G//STO-3G DIOXYGEN
#P TEST STO-3G COMPLEX pop=full scf=tight
Test0002: METHYL RADICAL,C3V,2-A-1,UHF/4-31G STRUCTURE, using L506 direct, mixed ints
#p gvb(0)/4-31g test force scf=noincore iop(5/29=3)
Test0003: STEEPEST DESCENT SCF 3-21G//3-21G ETHYLENE
#P TEST 3-21G SCFDM
Test0004: 6-31G*//6-31G* ETHYL RADICAL
#P TEST UHF/6-31G* scf=conventional
Test0005: 6-311G**//6-31G* ACETYLENE
#P TEST 6-311G** scf=conventional
Test0006: GENERAL BASIS: 6-31G* READ IN, LINK 503 REGULAR SCF, RAF 2-INT
#p rhf/gen 6d iop(5/8=2) test pop=reg scfdm
Test0007: WATER 6-31G* STANDARD MODEL.
#P NONSTD OLDCONSTANTS
Test0008: TEST LINK 310 (GENL2E); WATER 6-31G*, STANDARD MODEL
#P rhf/6-31g* use=l310 test scf=conventional
Test0009: STO-3G BERNY OPTIMIZATION OF WATER
#P TEST OPT STO-3G scf=conventional
Test0010: STO-3G FLETCHER-POWELL OPTIMIZATION OF WATER
#P TEST OPT=(FP,RESTART) STO-3G OPTCYC=20 scf=conventional
Test0011: METHANE, LP-31G PSEUDO-POTENTIAL BASIS
#P TEST opt RHF/LP-31G scf=conventional
Test0012: AMMONIA MP4SDTQ/6-31G*//HF/6-31G*
#P TEST MP4SDTQ/6-31G* scf=conventional
Test0013: WATER CID/4-31G//HF/6-31G*
#P TEST CID/4-31G scf=conventional
Test0014: HYDROGEN FLUORIDE CISD/4-31G//HF/6-31G* all populations done
#P TEST RCISD/4-31G density=all pop=full scf=conventional
Test0015: HYDROGEN FLUORIDE CCD/4-31G//HF/6-31G*
#P TEST CCD/4-31G scf=conventional
Test0016: H2CO TS TEST OF MP2 GRADIENTS, quintic out of core
#P TEST RMP2/4-31G force iop(9/8=30)
Test0017: AMMONIA 3-21G//3-21G FREQUENCIES, no polar derivs
#P TEST 3-21G FREQ=noraman scf=conventional
Test0018: BEH2 TS TEST OF RHF TO UHF STABILITY OPT using old code
#P TEST RHF/4-31G STABLE(1OPT,RUHF,REXT,INT) use=l902 scf=conventional
Test0019: BEH2 TS TEST OF RRHF TO CRHF STABILITY OPT
#P TEST RHF/4-31G STABLE(1OPT,CRHF,CEXT,INT)
Test0020: BEH2 TS TEST OF UHF STABILITY CODE using old code
#P TEST UHF/4-31G ALTER STABLE use=l902 scf=conventional
Test0021: O ATOM, 3-P, CISD OPEN SHELL PSCF TEST
#P TEST CISD=FULL pop=none GEN
Test0022: O ATOM, 3-P, COUPLED CLUSTER (DOUBLES)
#P TEST CCD=FULL GEN
Test0023: H2CO TO H2 + CO TS SEARCH
#P TEST HF/STO-3G OPT=(CALCFC,TS)
Test0024: Formaldehyde (four-center frequency test)
#P TEST FREQ RHF/STO-3G
Test0025: STO-3G Murtaugh-Sargent optimization of water -- with restart
#P TEST OPT=(MS,RESTART) STO-3G OPTCYC=32
Test0026: water freq//mp2/3-21g mp2 numerical frequencies with restart
#p rmp2/3-21g freq=(numer,restart) test polar
Test0027: water freq//hf/3-21g hf numerical frequencies
#p rhf/3-21g freq=numer test polar
Test0028: water freq//hf/3-21g freq=anal explicit (compare test 27)
#p rhf/3-21g freq=anal test
Test0029: Water forces
#P TEST GVB(0)/6-31G* FORCE
Test0030: Methylene uhf forces
#P TEST UHF/6-31G* FORCE
Test0031: Water mp4
#P TEST MP4/3-21G
Test0032: Methylene mp4
#P TEST MP4/3-21G
Test0033: Water CISD/3-21G
#P TEST CISD/3-21G
Test0034: Methylene cisd/3-21g
#P TEST CISD/3-21G
Test0035: Water mp2/3-21g gradient
#P TEST RMP2=full/3-21G force
Test0036: Methylene uhf freq/3-21g
#P TEST FREQ UHF/3-21G
Test0037: Methylene, uhf/3-21g mp2 gradients
#p UMP2(full)/3-21G force test density=all popu=full
Test0038: Water, CID/3-21G Gradients
#P CID RHF/3-21G force test
Test0039: Water, CISD/3-21G Gradients
#P CISD RHF/3-21G force test
Test0040: Water, MP4(SDTQ)/3-21G
#P TEST MP4(SDTQ)/3-21G
Test0041: Methylene, UHF/3-21G MP4(SDTQ)
#P TEST MP4(SDTQ)/3-21G use=l802
Test0042: Water reading everything
#P RHF/STO-3G pop=none geom=check guess=read test opt=readfc
Test0043: methylene 1-a1 6x6 CAS frequencies
#p cas(6,6)/6-31g(df,pd) 5d 7f test freq iop(10/32=2) scfcon=12 scf=noincore
Test0044: NBO test of 3-center bonds using borane
#P RHF/6-31G* Pop=NBORead test
Test0045: Water density fitting, SCF=QC
#p pbepbe/chkbas geom=check 5d scf=qc force test
Test0046: Water 6-31G*(5D) numerical frequencies
#P TEST FREQ=NUMER RHF/6-31G* 5D GEOM=CHECK GUESS=READ
Test0047: Water 6-31G*(5D) analytic frequencies
#P TEST FREQ RHF/6-31G* 5D GEOM=CHECK GUESS=READ
Test0048: MEOH Forces STD MOD 6-31G*
#P TEST FORCE RHF/6-31G*
Test0049: MEOH MP4/6-31G*, conventional transformation
#P TEST RMP4/6-31G* tran=conventional
Test0050: MEOH DIRECT FREQ reversing choice of diagonal sampling.
#P TEST FREQ RHF/6-31G* scf=noincore geom=check iop(3/47=32) raff
Test0051: ETHYL RADICAL UHF 6-311G* FORCES
#P TEST UHF/6-311G* FORCE prop=epr
Test0052: ETHYL RADICAL FREQ reversing choice of diagonal sampling.
#P TEST FREQ UHF/6-31G* scf=noincore geom=check int=revdagsam raff
Test0053: ETHYL RADICAL, in-core full transformation
#p test mp4=noincore/6-31g* popu=min scf=direct tran=incore
Test0054: ETHYL RADICAL UHF TEST 36 6-31G* MP2 GRADIENTS (quintic out of core)
#P test MP2/6-31G* force iop(9/8=30,9/16=-2)
Test0055: WATER M AND N, PROPERTIES TEST
#P rhf/chkbas prop=(read,field) test geom=check guess=read scf=tight
Test0056: METHANE, LP-31G PSEUDO-POTENTIAL BASIS save lp file.
#p rhf/lp-31g test pop=reg
Test0057: METHANE, LP-31G* PSEUDO-POTENTIAL BASIS
#P TEST opt RHF/LP-31G*
Test0058: MEOH Forces STD MOD qcisd/6-31G*
#P TEST FORCE rqcisd/6-31G* 5d density=curr
Test0059: AMMONIA MP4SDTQ/6-311G(df,p)//HF/6-31G*
#P TEST MP4SDTQ/6-311G(df,p)
Test0060: ETHYL RADICAL uqcisd/6-311G* FORCES
#P TEST uqcisd/6-311G* FORCE density=curr
Test0061: Water standard model complex force test
#p rhf/3-21g complex geom=(modela,print) force test int=(berny,dsrys)
Test0062: Water standard model complex mp2 test
#p rmp2/3-21g complex geom=(modela,print) test
Test0063: Water standard model real mp2 test
#p rmp2/3-21g use=l903 geom=(modela,print) test
Test0064: Water standard model cid frequencies
#p rhf-cid=full/3-21g freq=numer geom=(modela,print) test
Test0065: Methylene mp2 use=l903
#P ump2/3-21g use=l903 test
Test0066: CCL2 triplet mp2/sec** using default code
#p ump2/sec** geom=(modela,print) pop=nboread test
Test0067: H4 high symmetry scfdm pscf, 4 d shells
#p uhf/6-311g(df,pd) test
Test0068: H4 nosymm pscf, 4 d shells
#p ump2/6-311g(df,pd) nosymm test iop(9/8=10)
Test0069: CH2O rmp2/d95** quintic out of core
#p rmp2/d95** geom=(modela,print) test pop=full density=curr
Test0070: CH2O rmp2/d95v**
#p rmp2/d95v** geom=(modela,print) test
Test0071: CCL2 triplet mp2/d95** quintic out of core
#p ump2/d95** geom=(modela,print) test density=curr iop(9/2=3210000,9/8=30,9/16=-2)
Test0072: CH2O rmp2/d95** usual window read in
#p rmp2(rw)/d95** geom=(modela,print) test
Test0073: Water forces, coord input
#P TEST RHF/6-31G* FORCE
Test0075: Water 6-31G*(5D) frequencies using 1110 out of core
#p test freq rhf/6-31g* 5d geom=check guess=read iop(11/43=2)
Test0076: Water RHF scan
#p rhf/3-21g scan=restart test
Test0077: Methylene ump2 scan
#p ump2/3-21g scan=restart test
Test0078: water mp2/3-21g with calcfc
#p rmp2/3-21g test opt=calchffc optcyc=2
Test0079: water numerical third derivatives with archiving.
#p rhf/3-21G freq=cubic geom=modela
Test0080: Water 6-31G*(5D) frequencies using mocphf
#P TEST FREQ RHF/6-31G* 5D GEOM=CHECK GUESS=READ cphf=mo
Test0081: Methylene uhf freq/3-21g
#P TEST FREQ UHF/3-21G cphf=mo
Test0082: water frequencies ... same intensities as 79.
#p rhf/3-21G freq geom=modela test
Test0083: Water dimer optimization
#p rhf/6-31g* opt=tight test
Test0084: Not Exist!
Test0086: Not Exist!
Test0087: P(Cp)2+ C2v D95 + d(0.5) on P
#p rhf/chkbas 6d geom=check guess=read test scf=(direct,tight)
Test0088: CH2 3-B1 GVB(2/4)/3-21G Forces, mix raff and reg ints
#p GVB(2)/6-31g(d) 5d force guess=(lowsym,cards) test pop=full
Test0089: Open-shell CHOOSE option in NBO.
Test0090: Methylene Freq//6-31G* direct cphf, simultaneous solution
#p uhf/6-31g* freq geom=modela test int=direct guess=read cphf=simult
Test0091: bicycloprop-2-enyl, C2h
#p symm=loose dreiding freq=numer geom=check test
Test0092: Water STO-3G point charges
#p rhf/sto-3g test charge scf=tight
Test0093: H128 Two 4 x 4 x 4 cubes at long distance
#p rhf/sto-2g test force guess=huckel geom=(nodist,noang)
Test0094: Water MP2 Opt=CalcFC
#p rmp2/sto-3g opt=calcfc test geom=modela
Test0095: ch2 1-b1 using 506
#p gvb(oss)/3-21g geom=modela test force
Test0096: Water opt with read in AM1 force constants.
#p rhf/sto-3g fopt=readfc test geom=modela
Test0097: formaldehyde forces with f functions, Berny + scalar Rys
#p rhf/6-31G(df,p) 5d 7f force test geom=modela int=(berny,dsrys)
Test0098: formaldehyde frequencies, Berny + scalar Rys 2nd derivatives
#p rhf/6-31G(df,p) 5d 7f freq test geom=modela int=(berny,dsrys)
Test0099: F 4- (full alpha spin space)
#p ump4/d95 test tran=(full,semidirect)
Test0100: Water 6-31G*(5D) Freq EnOnly, Restart -- should be same as 47.
# TEST freq=(enonly,restart) RHF/6-31G* 5D geom=check guess=read
Test0101: AMMONIA 3-21G//3-21G polarizability using double numerical differentiation
#P TEST RHF/3-21G Polar=Enonly
Test0102: water //mp2/3-21g mp2 double numerical polarizability with restart
#p rmp2/3-21g polar=(enonly,restart) test
Test0103: Methylene MP3 polarizability with restart
#p ump3/3-21g polar=restart test geom=modela int=reuse
Test0104: CH2=NH --> CH=NH2 LST with restart
#P rhf/sto-3g LST=restart guess=always
Test0105: Li2 UMP4 Frozen-Core, test window
#p ump4/3-21g test iop(8/30=1) geom=modela
Test0106: H2O singlet UMP4 to test PMP
#p test ump4sdq(full)/6-31g guess=alter use=l802
Test0107: CH4 singlet UMP4 to test PMP
#p test ump4sdq(full)/6-31g guess=alter use=l802
Test0108: H+C2H4 TS MP4 to check PMP
#p test ump4sdq(full)/3-21g
Test0109: C2, D*H 1-SIG-G+; ccd+st(ccd)/6-31g** // hf/6-31g*
#P st4ccd/6-31G** test
Test0110: C2 3-Pi MP4SDTQ/6-31G*//HF/6-31G*
#p ump4sdtq/6-31G* test guess=read
Test0112: HOF RQCISD forces
#p rqcisd=noincore/d95(df) 5d 7f force density=curr test tran=iabc
Test0113: HOF RQCISD forces, partial transformation
#p uqcisd=noincore/chkbas force density=curr test geom=check guess=read tran=iabc
Test0114: cn ROMP2 using l802/l901.
#p romp2/6-31g* geom=modela test tran=conv
Test0115: FOO radical force BLYP/STO-3G, fine grid
#P blyp/sto-3g vshift=50 force int=grid=50194 test
Test0116: Water 6-31g* 5d point charges
#p rhf/6-31g* 5d test charge scf=tight
Test0117: Water scf using 508 and forces
#P TEST RHF/6-31G* FORCE scf=(qc,direct)
Test0118: Methylene uhf forces
#P TEST UHF/6-31G* FORCE scf=(qc,direct)
Test0119: hcn ts using energies.
#T rhf/sto-3g opt=(ef,enonly,ts,restart) test
Test0120: hcn ts using energies.
#T rmp2/3-21g opt=(ef,enonly,ts,restart) test
Test0121: RQCISD water at equilibrium geometry with [4s2p1d|2s1p] Dunning basis, full tran
# rqcisd(t,fulltran)/gen test
Test0122: UQCISD water at 1.5 Re with [4s2p1d|2s1p] Dunning basis, full trans
# uqcisd(t,fulltran)/gen test guess=(mix,alter) symm=noscf
Test0123: MEOH MP4/6-31G* using small memory
#P TEST MP4(SDTQ)/6-31G* int=intbuf=3200 tran=conv
Test0124: ETHYL RADICAL UHF TEST 32 6-31G* FREQUENCIES using small memory
#P TEST FREQ UHF/6-31G* int=intbuf=3200
Test0125: ETHYL RADICAL UHF TEST 33 6-31G* MP4(SDTQ) using small memory
#p test mp4(sdtq)/6-31g* int=intbuf=3200 tran=conv iop(8/10=101)
Test0126: Not Exist!
Test0127: Not Exist!
Test0128: Not Exist!
Test0129: Not Exist!
Test0130: AMMONIA 3-21G//3-21G FREQUENCIES, direct scf=qc
#P TEST rhf/3-21G FREQ scf=(qc,direct)
Test0131: Methylene uhf freq/3-21g, direct scf=qc
#P TEST FREQ UHF/3-21G scf=(direct,qc)
Test0132: Higher spin projections
#p ump4sdtq=full/6-21G test guess=alter oldconst
Test0133: IRC test: SIH2+H2 OPTM. AT 3-21G LEVEL (STEP=0.1,POINT NUMBER 1-30)
# RHF/3-21G test IRC=(rcfc,internal) geom=check guess=read
Test0134: Water 6-31G*(5D) analytic frequencies
#P TEST FREQ RHF/6-31G* 5D GEOM=CHECK GUESS=READ SCF=Direct
Test0135: Fe=O perpendicular to ethene, in triplet state.
#P b3lyp/6-31g* test stable=(opt,qconly)
Test0136: Methanol rmp2/lp-31g optimization using default ECP code
#p rmp2/lp-31g opt test geom=modela
Test0137: formaldehyde ump2 forces with f functions using 2PDM in Ov7
#p ump2=(full,nodirect)/6-31G(df,p) 5d 7f test geom=modela
Test0138: Water 6-31G*(5D) Opt=CalcAll
#P TEST OPT=CalcAll RHF/6-31G* 5D
Test0139: formaldehyde direct MP2 frozen core with f functions and l804 (in-core)
#p rmp2/D95(df,p) 5d 7f test geom=modela guess=read
Test0140: water //mp2/3-21g mp2 double numerical polarizability with restart
#p rmp2=full/3-21g polar=(enonly,restart) test scf=direct
Test0141: Nitrogen MP4 boundary condition test
#P ump4(fc)/6-31g* test
Test0142: water //mp2/3-21g mp2 double numerical polarizability with restart
#p rmp2=(direct,full)/3-21g polar=(enonly,restart) test
Test0143: cis/sto-3g Ethene, use Davidson in A.O. Basis and fofdir (triplets)
#p rcis=(direct,triplet) geom=checkpoint guess=read test
Test0144: ucis/sto-3g Ethene, test of restart capabilities also do ucis-mp2 on singlet B1u excited state
#p ucis(mo,read,root=4) iop(9/23=1) geom=checkpoint guess=read tran=iabc test
Test0145: cis/sto-3g Ethene, number of roots desired=8, triplets only
#p rcis=(root=8,direct,triplet) geom=checkpoint test guess=read
Test0146: C-H UHF Cisingles, Davidson in A.O. Basis with fofdir
#P ucis=direct/6-31G* TEST
Test0147: 1-A" FORMALDEHYDE; CISINGLES ANALYTIC FORCES AND POPULATIONS (Direct)
#p scf(direct) rcis=full/6-31g* force density=all popu=full geom=check
Test0148: 1-A" FORMALDEHYDE Cs; Sto-3g CiSingles Optimization (Direct)
#P SCF(DIRECT) RCIS=full OPT GEOM=CHECK GUESS=READ TEST
Test0149: 1-A" FORMALDEHYDE C2v saddle point; Sto-3g CiSingles Freq
#P RCIS=full FREQ TEST
Test0150: H-H - H-H CISingles; Test of Open Shell Density output
#P ucis=alltrans sto-3g iop33(9=3) test geom=check guess=read
Test0151: Test cartesian coordinates
#P rhf/sto-3g test force guess=read
Test0152: F2 localize all occupied orbitals together
#p rhf/6-31g* guess=(read,local,lowsym,only) test
Test0153: RCis-Mp2/Sto-3G 3B1 Water Scan over HOH angle;
#p scan rcis(icdiag) iop(9/23=1) test tran=iabc
Test0154: KERTESZ QUINOID GEO OF INT DIMER, direct SCF
#P RHF/4-31G NOPOP NAME=INTQN test geom=check guess=read scf=novaracc
Test0155: 1-B3u Ethene D2h
#p 6-31+G* force int(berny,dsrys) rcis(ao,read,full) guess(read)
Test0156: 3-B1g Ethene D2h
#p 6-31+G* force int(berny,dsrys) rcis(ao,read,root=4,nstates=6,full)
Test0157: 1-B3u Ethene D2h
#p 6-31+G* force int(berny,dsrys) ucis(ao,read,root=3,full) guess(read)
Test0158: ETHYL RADICAL UCIS 6-31G(df,p) 5d 7f FORCES (Direct, AO Basis)
#P UCIS=(noincore,read,direct,full) Force 6-31G(df,p) 5d 7f geom(check)
Test0159: formaldehyde direct MP2 frozen core with f functions and L804
#p ump2/d95(df,p) 5d 7f test geom=modela guess=read
Test0161: Ketene, bent TS, sto 3g CASUNO
#p cas(4,uno,4,qc)/sto-3g test scf=conventional pop=full guess=read
Test0162: Ketene CAS(4,4) optimization
#p cas(4,4)/sto-3g test opt=(ts,z-matrix) guess=cards nosymm
Test0163: HF Qcisd=full force, semi-direct
#p rqcisd=full/3-21g force test density=curr scf=direct
Test0164: Methylene 3-B1 CAS of GVB(2/4) direct
#p cas(6,6)/6-31g* geom=modela test force scf=noincore
Test0165: Realize this is wrong symmetry, fire up job with new symmetry, reading densities to get right state
#P RCIS(root=7,read) guess=read geom=modify opt=z-matrix test
Test0166: UHF/6-31G* OO..HF
#p scf=(tight,novaracc) uhf/6-31g* pop=nbodel test
Test0167: HF/6-31G* NBO DELETIONS ANALYSIS H2O DIMER (EXPT MONOMER GEOMS, 6-31G* OPT INTERMOLEC PARAMETERS)
#p scf=(tight,novaracc) rhf/6-31g* test pop=nbodel
Test0168: Water geom. opt. with nbo deletions
#p rhf/sto-3g opt=ef pop=nbodel test
Test0169: Methylene geom. opt. with nbo deletions
#p uhf/sto-3g opt pop=nbodel test
Test0170: TEST CH3+DH-->CH3D+H Euler path (MWIC) AT STO-3G LEVEL
#P IRC=(STEPSIZE=5,READCARTESIANFC,READISOTOPES,MAXPOINTS=2)
Test0171: TEST CH3+DH-->CH3D+H EULER PATH (MWIC) AT STO-3G LEVEL
#P IRC=(STEPSIZE=5,calcfc,internal,MAXPOINTS=2,restart)
Test0172: TEST CH3+DH-->CH3D+H cartesian path AT STO-3G LEVEL
#P IRC=(STEPSIZE=5,calcfc,cartesian,MAXPOINTS=2)
Test0173: Not Exist!
Test0174: Not Exist!
Test0175: Not Exist!
Test0176: Restart from chk file created with ChkMov Should have the same energy at the first point as test048;
#p rhf/chkbas geom=check guess=read opt=readfc test
Test0177: HYDROGEN FLUORIDE forces CCD/4-31G//HF/6-31G*
#P TEST RCCD/4-31G force density=curr
Test0178: TATB rhf/6-31g**//hf/6-31g** Energy with tight cutoffs would be -1006.2213391, is -1006.2213170 with
#P RHF/6-31G** test pop=npa prop=fit
Test0179: Formaldehyde 5d forces with ECP using default code
#p rhf/lp-31G* 5d 10f force test geom=modela
Test0180: Formaldehyde 5d 7f energy with ECP defaulted
#p rhf/gen pseudo=chf 5d 7f test scf=tight geom=modela
Test0181: h2o scrf/sto-3g (a0=1.6, epsilon=80.0)
#p rhf/sto-3g scrf=(a0=1.6,dipole,dielectric=80.0) test geom=modela scf=qc
Test0182: ch2 scrf/sto-3g (a0=1.6, epsilon=80.0)
#p uhf/sto-3g scrf=dipole test geom=modela scf=qc
Test0183: OH- scrf/sto-3g (a0=1.6, epsilon=80.0)
#p rhf/sto-3g scrf=dipole opt test scf=qc
Test0184: oh- scrf-qci/3-21g (a0=1.70 epsi=80.0)
#p rqcisd/3-21g scrf=(dipole,restart) test iop1=synch
Test0185: ch2 scrf-mp2/3-21g (a0=1.70 epsi=80.0)
#p ump2/3-21g scrf=(dipole,numer,chk) test geom=check guess=check
Test0186: RBD water at equilibrium geometry with [4s2p1d|2s1p] Dunning basis Semi-direct algorithm
# rbd(t)/gen test scf=direct
Test0187: UBD water at 1.5 Re with [4s2p1d|2s1p] Dunning basis
# ubd(t)/gen test guess(mix,alter) symm=noscf iop1=synch
Test0188: Hydroxy radical, semi-direct
# ubd/3-21g test iop1=synch scf=direct
Test0189: Dialanine PM3+MM
#p int=pm3mm test force geom=check
Test0190: Water 6-31G* 5D
#p rqcisd(t)/6-31g* 5d geom=modela test iop1=synch
Test0191: Water cation 6-31G* 5d
#p uqcisd(t)/6-31g* 5d geom=modela test iop1=synch
Test0192: CO triplet with f functions in-core transformation.
#p ump4/6-31g(df,p) 5d 7f test geom=modela trans=semidirect guess=read
Test0193: Water MP5
#p mp5/3-21g test geom=modela scf=direct iop1=synch
Test0194: UQCISD(TQ) water at 1.5 Re with [4s2p1d|2s1p] Dunning basis
#p uqcisd(tq)/gen test guess(mix,alter) symm=noscf iop1=synch
Test0195: Hydroxy radical, default algorithm
#p bd(tq)/3-21g test iop1=synch scf=direct
Test0196: Ethanol test of minimum space in L804
#p rmp3/6-31g* geom=modela test iop(8/9=3030)
Test0197: Ethanol cation test of minimum space in L804
#p ump3/6-31g* geom=modela test iop(8/9=3030)
Test0198: Propanol test of MaxDisk in L804
#p rmp3=maxdisk=18000000/6-31g** test iop1=nopacksort mdv=2000000 iop(1/2=-1,2/2=-1)
Test0199: Propanol cation test of MaxDisk in L804
#p ump3/6-31g** maxdisk=13000000 test iop1=nopacksort mdv=2000000 iop(1/2=-1,2/2=-1)
Test0200: Methanol charges via electrostatic potential fit with Brenneman grid
#p rhf/3-21g test geom=modela pop=(chelpg,readatrad)
Test0201: ETHYL RADICAL qcisd/6-31g* forces
#p test uqcisd/6-31g* density=curr force
Test0202: water cation cisd numerical polarizabilities with restart
#p cisd/3-21g polar=(restart) test iop1=synch
Test0204: Water standard model cid frequencies
#p rcid=full/3-21g freq=enonly geom=(modela,print) test iop1=synch
Test0205: water cation cisd numerical polarizabilities with restart
#p cisd/3-21g polar=(enonly,restart) test iop1=synch
Test0206: water freq//mp2/3-21g mp2 numerical frequencies with restart
#p rmp2/3-21g freq=(numer,restart) test iop1=synch
Test0207: water freq//mp2/3-21g mp2 numerical frequencies with restart
#p rmp2/3-21g freq=(enonly,restart) test iop1=synch
Test0208: c2h4 stability using old code
#p rhf/3-21g geom=modela iop1=synch test stable nosymm use=l902
Test0209: c2h4 stability using old code
#p uhf/3-21g geom=modela iop1=synch test stable nosymm use=l902
Test0210: bicycloprop-2-enyl, C2h
#p rhf/6-31g* fopt=readfc scf=direct guess=read geom=check test mdv=2000000 iop(1/2=-1,2/2=-1)
Test0211: HF scrf/6-31g(df,p) freq (a0=1.5, epsilon=100.0)
#p rhf 6-31g(df,p) freq test scrf 6d 7f
Test0212: nh3+ sto-3g scrf freq
#p uhf sto-3g freq test scrf
Test0214: H2O scrf/sto-3g freq
#p rhf/sto-3g scrf freq=(numer,step=5) test
Test0215: HeH+ scrf/sto-3g polarizability
#p rhf sto-3g polar scrf test
Test0216: HeH+ scrf/sto-3g numerical polarizability with scrf
#p rhf sto-3g polar=numer test scrf
Test0217: HF scrf/sto-3g polar=enonly
#p rhf sto-3g polar=enonly scrf test
Test0218: HeH+ scrf/sto-3g polar freq=numer (a0=1.2, epsilon=50.0)
#p rhf/sto-3g scrf freq=numer polar
Test0219: H2O scrf/6-31g** freq mocphf
#p rhf 6-31g** freq test scrf 5d cphf=mo
Test0220: HF scrf/sto-3g freq=cubic
#p rhf sto-3g freq=(cubic,step=10) scrf test
Test0221: Water cation frequencies, mo
#p uhf/6-31g(df,p) 5d 7f scrf freq geom=check guess=read cphf=mo
Test0222: Unknow Jobs......
#p uccsd/3-21g force density=curr test geom=modela iop1=synch
Test0223: 2 fluoro furan freq after cartesian optimization
#p rhf/sto-3g freq geom=check test mdv=2000000 iop(1/2=-1,2/2=-1)
Test0224: 2 fluoro furan cartesian opt
#p rhf/sto-3g opt=(cartes,restart,calcall) test mdv=2000000 iop(1/2=-1,2/2=-1)
Test0225: Mixed internal/cartesian geom=modify
#p rhf/sto-3g scf=tight test geom=modify guess=read
Test0226: hscl mp2 gradient using 804/1111, direct in l1111
#p rmp2/d95 test nosymm force scf=incore use=l804 iop(11/17=-1) mdv=3000000 iop(1/2=-1,2/2=-1)
Test0227: hscl mp2 gradient using l804/l1111, direct lag
#p ump2/d95 test nosymm force scf=incore use=l804 iop(11/17=-1) mdv=4000000 iop(1/2=-1,2/2=-1)
Test0228: hscl cis gradient
#p rcis=(triplet,root=3,nstate=5,readwindow)/d95 test force scf=incore
Test0229: hscl
#p ucis=(root=2,nstate=5,readwindow)/d95 test force extrabasis int=nobasistrans
Test0230: hscl freq mp2, 7f, frozen core and virtuals
#p rmp2=stingy/d95(df,p) test freq
Test0231: hscl freq mp2, 7f, frozen core and virtuals
#p ump2/d95(df,p) test freq scf=direct
Test0232: formic acid hf/6-31g**//hf/6-31g* molar volume calculation, extra points, resizing box
#p rhf/6-31g** volume=tight iop(6/47=80) test scf=(direct,tight)
Test0233: Unknow Jobs......
#p uccsd/3-21g force density=curr test geom=modela iop1=synch
Test0234: F-.
#P rccsd/gen test tran=full
Test0235: NH2. Doublet B1.
#P uccsd/gen test
Test0236: IRC test: SIH2+H2 OPTM. AT 3-21G LEVEL (STEP=0.1,POINT NUMBER 1-30)
#p RHF/3-21G test IRC=(RESTART,internal,maxpoints=11) geom=check
Test0237: Test CHELPG potential with read-in radii
#p rhf/sto-3g test pop=(chelpg,readrad)
Test0238: Methylene mp2 frequencies, canonical corrections, new code
#p rmp2(full)/3-21g freq test scf=incore iop(8/18=2)
Test0239: Amino radical mp2 frequencies, canonical corrections, new code
#p ump2(full)/3-21g freq test iop(8/18=2)
Test0240: Propane Freq MP2/6-31G*
#p test rmp2=stingy/6-31g* freq scf=direct mdv=5000000 iop(1/2=-1,2/2=-1)
Test0241: Propyl radical Freq MP2/6-31G*
#p test ump2=stingy/6-31g* freq scf=direct mdv=5000000 iop(1/2=-1,2/2=-1)
Test0242: Cartesian opt reading in force constants
#p rhf/6-31g* int=rys1e opt=(cart,rcfc) geom=check test
Test0243: Cartesian opt with coord input and rcfc
#p rhf/6-31g* opt=rcfc geom=(check,coord) test
Test0244: Nosymm cartesian opt with readfc
#p rhf/6-31g* opt=rcfc geom=(check,coord) nosymm test
Test0245: opt=cart with z-matrix and force constants read in
#p rhf/6-31g* opt=(cart,rcfc) geom=check nosymm test
Test0246: cartesian opt reading in coordinates
#p rhf/3-21g opt=rcfc geom=(check,coord) nosymm test
Test0247: formaldehyde Beckevwn
#p rbvwn/6-31G(df,p) 5d 7f test geom=modela force
Test0248: formaldehyde Beckelyp
#p ubvwn/6-31G(df,p) 5d 7f test geom=modela force
Test0253: MEOH Forces STD MOD qcisd(full)/6-31G*, forcing AO Lagrangian
#P TEST FORCE rqcisd(full)/6-31G* 5d density=curr iop(11/17=1)
Test0254: ETHYL RADICAL uqcisd(full)/6-31G* FORCES, forcing AO Lagrangian
#P TEST uqcisd(full)/6-31G* 5d Force density=curr iop(11/17=1)
Test0255: Not Exist!
Test0256: Not Exist!
Test0257: Density cube
#p rhf/6-31g* 5d test geom=modela scf=tight cube=(density,read)
Test0258: ch2 b3lyp with scrf
#p rb3lyp/3-21g scrf geom=modela force test
Test0259: ch2 triplet blyp with scrf
#p ublyp/3-21g vshift=50 scrf geom=modela scfcyc=128 force test
Test0260: ccl2 singlet force rmp3/d95(d,p)
#p rmp3/d95(d,p) force test
Test0261: ccl2 singlet force ump3/d95(d,p)
#p ump3/d95(d,p) force test
Test0262: Methylene mp4 polarizability with restart
#p ump4/3-21g polar=restart test geom=modela int=reuse
Test0263: Unknow Jobs......
#p ump3/3-21g force density=curr test geom=modela iop1=synch
Test0264: Water Freq RHFS/3-21g, direct
#p rhfs/3-21g geom=modela test freq Int=Grid=99302 scf=noincore
Test0265: water cation Freq uhfs/3-21g, direct
#p uhfs/3-21g geom=modela test freq Int=Grid=99302 scf=noincore
Test0266: Planar Trans N-MethylFormamide RHF/4-31G Structure, Tomasi Reaction Field
#P RHF/4-31G SCRF=OldPCM scf=tight Test nosymm iop(1/43=100)
Test0267: water cation Freq ublyp/3-21g, direct
#p ublyp/3-21g geom=modela test freq scf=noincore
Test0268: water cation Freq ublyp/6-31g(df,p) 6d 10f, direct
#p ublyp/6-31g(df,p) 6d 10f geom=modela test freq scf=noincore guess=read
Test0269: Gauche 1,2-difluoroethane radical cation, Quadrupole SCRF, no symmetry
#P UMP2/3-21g TEST SCRF=(numer,hexadecapole) NOSYMM SCF=Tight
Test0270: h2o. d95 water mp4sdq(fc) force test
#p rmp4sdq/d95 force density=curr test geom=modela
Test0271: nh2 mp4sdq(fc)/3-21g force
#p ump4sdq/3-21g force density=current test
Test0272: Unknow Jobs......
#p ump4sdq/3-21g force density=curr test geom=modela
Test0273: Gauche 1,2-difluoroethane radical cation, hexadecapole SCRF restart
#P UHF/STO-3G TEST SCF(InCore,Tight) SCRF=(NUMER,hexadecapole,restart)
Test0274: Oxirane QCISD
#p rqcisd/6-31g** test mdv=4000000 iop(1/2=-1,2/2=-1)
Test0275: Oxirane cation QCISD
#p uqcisd/6-31g** test mdv=4000000 iop(1/2=-1,2/2=-1)
Test0276: formaldehyde Svwn5
#p svwn5/6-31G(df,p) 5d 7f test geom=modela freq
Test0277: formaldehyde Svwn5
#p svwn5/6-31G(df,p) 5d 7f test geom=modela freq
Test0278: formaldehyde Bvwn
#p ubvwn/6-31G(df,p) 5d 7f test geom=modela freq iop(11/43=2)
Test0279: Formaldehyde CIS densities into L608
#p rcis/6-31G(df,p) 5d 7f test geom=modela extral=l608 scf=tight density=all
Test0280: Formaldehyde CIS densities into L608
#p ucis/6-31G(df,p) 5d 7f test geom=modela extral=l608 scf=tight density=all
Test0281: Singlet methylene mixed UBLYP+HF stability open-shell
#p ublyp/6-31+G(df,p) 5d 7f guess=read stable=(noincore,opt) geom=modela
Test0282: formaldehyde forces with f functions, Berny + scalar Rys
#p uhf/6-31G(df,p) 5d 7f force test geom=modela int=(berny,dsrys)
Test0283: formaldehyde frequencies, Berny + vector Rys 2nd derivatives
#p uhf/6-31G(df,p) 5d 7f freq test geom=modela
Test0284: Li2 at 6-311++G(2d,2p) SCRF in water 0.001 isosurface, Grho basins MO BASIS, Failure due to nonnuclear attractor
#P RHF/6-311++G(2d,2p) 6D SCRF=(GradRho,GasCavity,UseMO) Test
Test0285: Water at 6-311G** interlocking spheres (default radii)
# HF/6-311G** 6D SCF=(DIRECT,TIGHT) SCRF=OldPCM IOP(1/8=13004) GEOM=CHECK
Test0286: o4 square frequencies
#p rhf/6-31g(df,p) 5d 7f test freq mdv=5000000 iop(1/2=-1,2/2=-1)
Test0287: o4 doublet square frequencies
#p ubecke3lyp/6-31g(df,p) 5d 7f test freq int=finegrid
Test0288: (4-electron/4-orbital CAS) 3AG(sigma), 1B3U(pi), 1B2G(pi*) and 2B1U(sigma*)
#p CAS(4,4)/6-311++G** 6D test Guess=(check,alter)
Test0290: Optimization of the conical Intersection
#p casscf(4,4)/sto-3g opt=(conical,modred) test guess=alter nosymm iop(10/50=3)
Test0291: Not Exist!
Test0292: ch3f rhf/6-311G(df,p) 5D 7F magnetic properties
#p rhf/6-311G(df,p) nmr=all int=grid=99302 test
Test0293: ch2f rhf/6-311G(df,p) magnetic properties
#p uhf/6-311G(df,p) nmr=all int=grid=99302 test guess=read
Test0294: Multi-step job, opt+freq
#p uhf/3-21g opt=tight freq=noraman test geom=modela
Test0295: Li+ G1
#p g1 test
Test0296: Water G2 starting at MP2
#p g2=startmp2 test
Test0297: HCO G2 restarting at end
#p g2=restart test
Test0298: HF CBS-QB3
#p CBS-QB3 geom=modela test
Test0299: CH2 3-B1 CBS-QB3
#p CBS-QB3 geom=modela test
Test0300: Water localize Strongly occ (42=5) r = re Full CI = -76.1579 SCF mp2 = -75.1493 cas mp2 = -76.1529
#p cas(6,6)/d95 mp2 test iop(5/42=5) guess=cards
Test0301: Test for Spin-orbit integrals, formaldehyde 6-31G
#p cas(2,2,spin)/6-31g** 5d guess=read geom=check test
Test0302: reactant SiH2 +H2 -> SiH4 ts with constrained transition vector
#p hf/3-21g opt=qst2 test
Test0303: reactant SiH2 +H2 -> SiH4 ts with constrained transition vector
#p hf/3-21g opt=qst3 test
Test0304: Water caton localize Strongly occ (42=5) r = re SCF pmp2 = -75.70758 cas mp2 = -76.70581
#p cas(5,6)/d95 mp2 test iop(5/42=5) guess=cards
Test0305: Benzene molecule Dunning's correl. consistent basis set, no abcd
#p ept=ovgf/chkbas test geom=check guess=read tran=ijab
Test0306: Link 909, all integrals
#p ept/6-31g* test tran=full
Test0307: OVGF for electron affinities
#P EPT=ReadOrbitals/6-31G* test mdv=3000000 iop(1/2=-1,2/2=-1)
Test0308: Al3P3. Planar D3h form. MP2/6-31G*//HF/6-31G*
#p mp2/6-31g* test mdv=5000000 iop(1/2=-1,2/2=-1)
Test0309: reactant CH3+HF -> CH4 + F ts with constrained transition vector
#p hf/3-21g nosymm opt=qst3 freq test
Test0310: Histidine-H+ complex
#p hf/sto-3g opt=tight freq test
Test0311: Formaldehyde SCI-PCM, single origin
#P RHF/6-311G** 6D opt=tight test scrf=scipcm
Test0312: Formaldehyde SCI-PCM, multiple origin
#P RHF/6-311G** 6D force test scrf=scipcm
Test0314: ch3f rb3lyp/6-311G(df,p) 5D 7F magnetic properties
#p rb3lyp/6-311G(df,p) nmr=all test guess=read
Test0315: ch2f rhf/6-311G(df,p) magnetic properties
#p ub3lyp/chkbas nmr=all test guess=read geom=check
Test0316: HCN --> HNC TS G1 with startmp2
#p g1(startmp2) opt=ts test
Test0317: HCN -> HNC TRAN.STATE. modifying geometry
#p opt=(ts,rcfc) test geom=modify guess=read
Test0318: Potential cube
#p rhf/6-31g* 5d test geom=modela scf=tight cube=(10,potential)
Test0319: hscl cis frequencies
#p rcis=(triplet,root=3,nstate=5,readwindow,direct)/d95(df,p) test freq
Test0320: hscl cis frequencies
#p ucis=(root=2,nstate=5,readwindow,direct)/d95(df,p) test freq
Test0321: C20H20 Dodecahedral symmetry
#p rhf/6-31g* force test mdv=7000000 iop(1/2=-1,2/2=-1)
Test0322: C60 Icosahedral, numerical freq
#p rhf/sto-3g freq=numer test geom=check guess=read
Test0323: Oxirane C2H4O rhf/tz2p optical rotation
#p rhf/6-31g(2df,p) 5d 7f polar=optrot test
Test0324: ch2nh2 freq=vcd
#p uhf/chkbas polar=optrot geom=allcheck test guess=read
Test0325: Oxirane C2H4O rb3lyp/tz2p optical rotation
#p rb3lyp/chkbas polar=optrot test geom=check guess=read
Test0326: ch2 rmp2, abcd integrals compressed, semi-direct
#p rmp2/6-31g* tran=abcd test geom=modela iop(8/9=20030)
Test0327: ch2 ump2, abcd integrals compressed, semi-direct
#p ump2/6-31g* tran=abcd test geom=modela iop(8/9=20030)
Test0328: Phenylmethylene triplet (Cs)
#p ROMP2/cc-pVDZ 5D test guess=read use=l804
Test0329: formaldehyde frequencies with f functions, default algorithm
#p rb3lyp/6-31G(df,p) 5d 7f polar test geom=modela
Test0330: IrCl6(-4) without field
#p rohf/gen test units=au 6d 10f opt=z-matrix charge
Test0331: IRC
#p RHF/STO-3G IRC=RCFC GUESS=READ test GEOM=CHECK
Test0332: Benzene using FMM, specifying box length
#p rlsda/6-31g* units=au force test fmm=boxlen=2000 geom=check
Test0333: C60 Icosahedral
#p rb3lyp/STO-3G test opt freq
Test0334: Freq=ReadIso after multi-step opt=calcall
#p Freq=readfc geom=check TEST
Test0335: NCO G2
#p G3MP2B3 geom=modela test
Test0336: Th structure via Z-matrix, nosymm
#p HF/6-31g(df,pd) 5d 7f test nosymm
Test0337: QCISD(T) scan
#p rqcisd(t)/3-21g scan test
Test0338: Neopentane T symmetry
#p rb3lyp/6-31g(df,pd) test opt
Test0339: Na(H2O)4+ S4 symmetry
#p rb3lyp/6-31g(df,pd) test opt
Test0340: (NH3)8, point group O
#p rb3lyp/6-31g(df,pd) test force
Test0341: ch2- 2-a1 guess=(always,alter) test
#p uhf/3-21g opt geom=modela test scf=symm guess=(alter,always)
Test0342: H2C=CH2+ ETHYLENE CATION D2
#p uhf/6-311g(df,pd) force test
Test0343: ETHYLENE TWISTED D2D
#p uhf/6-311g(df,pd) force test iop(4/15=3) alter symm=noscf
Test0344: N(NO2)3 - C3 test case
#p freq rhf/6-31g* 5d test
Test0345: Ci test case
#p rhf/6-31g* 5d opt freq test
Test0346: D3 test case
#p rhf/6-31g(df,pd) 5d 7f test scf=tight
Test0347: D4 test case
#p rhf/6-31g(df,pd) 5d 7f test scf=tight
Test0348: C20H20 Dodecahedral symmetry
#p rhf/6-31g(df) 5d 7f force test
Test0349: hexanitroethane S6 symmetry
#p opt freq pm3 test
Test0350: D3d test case
#p opt freq dreiding geom=connectivity test
Test0351: C4 test case - water cluster
#p rhf/6-31+g* 5d force test
Test0352: N4O6, Td symmetry
#p rhf/sto-3g opt=tight freq test
Test0353: Adamantane
#p opt=tight freq sto-3g test
Test0354: Benzene using FMM, not reusing distributions
#p rlsda/3-21g units=au freq test fmm=(levels=5,fmflg1=9)
Test0355: SCF/sto-3g to prepare MOs.
#p casscf(10,10)/sto-3g guess=read geom=check test
Test0356: PbCl4 LANL2+SHC with g functions
#p rhf/gen pseudo=read force test
Test0357: PbCl4 LANL2+SHC with g functions
#p rhf/gen pseudo=read freq=noraman test
Test0358: c10cl22 ECP forces using regular code.
#p rhf/lp-31g* force test
Test0359: ch2 CIS Opt=CalcHFFC
#p rcis/3-21g opt=calchffc test geom=modela
Test0360: Not Exist!
Test0361: hocl AIM analysis
#p rhf/lp-31g test geom=modela aim
Test0362: Pyridine EKT reading data from chk file
#p rmp2=full/6-31+g* density=current test iop(6/51=10) geom=check
Test0363: Pyridine EKT reading data from chk file
#p ump2=full/6-31+g* density=current guess=read geom=check test iop(6/51=10)
Test0364: C20H20 HF/6-311G** ATOMS IN MOLECULES
#P HF/6-311G** SCF=Tight AIM symm=loose test
Test0365: Benzene using FMM, reusing distributions
#p ulsda/6-31g* 5d units=au force test fmm=(levels=5,fmflg1=9) geom=check
Test0366: Benzene using FMM, reusing distributions
#p ulsda/6-31g* 5d units=au freq test fmm=(levels=5,fmflg1=9)
Test0367: Benzene using FMM, NFx=1
#p uhf/6-31g* 5d units=au force test fmm geom=check
Test0368: Benzene using FMM, NFx=1
#p ub3lyp/6-31g* 5d units=au freq test fmm
Test0369: 2-layer ONIOM optimization
#p freq chkmethod opt=rcfc test geom=allcheck guess=read
Test0370: 2-layer ONIOM frequencies
#p freq oniom(mp2/lanl2dz:hf/lanl2mb) test
Test0371: 3-layer ONIOM optimization
#p scf=tight oniom(b3lyp/lanl2dz:mp2/lanl2dz:hf/lanl2mb) test
Test0372: water with lots of frozen atoms
#p oniom(ub3lyp/6-31g*:uff) freq test int=ultrafine
Test0373: Not Exist!
Test0374: GVB CAS test job CAS(2,2) opt geom 6-31g* part III GVB 4 GVB pair 6-31g* from STO-3G
#p cas(4,4,npair=4)/6-31g* test pop=full opt
Test0375: dioxetane twisted min CAS with HW finctions Part 2 Lanczos
#p cas(12,10)/6-31+g* geom=check guess=read nosym
Test0376: (SD) Slater Det , Water localize Strongly occ (42=5)
#p cas(6,6,nofulldiag)/d95 test geom=check guess=read
Test0377: Numerical frequency calculation of the obtained geometry, with use of correct gradients.
#P cas(3,3,nroot=2)/sto-3g test
Test0378: Optimization of the conical Intersection Z-vector trick
#p casscf(4,4)/sto-3g opt=(conical) test guess=alter nosymm
Test0379: Partly SA trajectory that hops. _
#P cas(3,3,nroot=2)/6-31g* test
Test0380: Partly SA trajectory that hops by following the CI vector. _
#P cas(3,3,nroot=2)/sto-3g test
Test0381: Benzene AM1, sparse matrices
#p RHF Int=AM1 units=au sparse=loose pop=none test iop(5/16=400)
Test0382: Benzene sparse guess and SCF, with FMM
#p SVWN/3-21g units=au pop=none test scf=(noincfock,novaracc)
Test0383: Benzene sparse guess and SCF, with FMM
#p ublyp/6-31g* units=au pop=none test scf=(tight,noincfock,novaracc)
Test0384: Benzene sparse guess and SCF
#p ub3pw91/6-31g* units=au pop=none test scf=(tight,noincfock,novaracc)
Test0385: TAXOL optimzation, O(N^2) NR optimization algorithm This job flips standard orientation after step 32 if symmetry
#p ram1 opt=(big,rfo) test geom=(nodist,noangle,nodihed) nosymm
Test0386: TAXOL optimzation, O(N^2) DIIS optimization algorithm
#p ram1 opt=(gdiis,big) test geom=(nodist,noangle,nodihed) nosymm
Test0387: C60 using DIIS optimization
#p AM1 opt=(tight,small,gdiis) test
Test0388: C60 using DIIS, O(N^2) optimization
#p AM1 opt=(big,tight) test
Test0389: C60 using regular optimization
#p AM1 opt=(tight,small,rfo) test
Test0390: allyl_spden, 7x7
#p cas(7,7)/6-311g* pop=full guess=read geom=check
Test0391: Not Exist!
Test0392: Not Exist!
Test0394: Reactant (H2)
# uhf/3-21g opt=(path=5,bimolecular,noreact,noproduct,trustupdate,updatemethod=d2corrbfgs,maxstep=30)
Test0395: TAXOL forces, tight sparse
#p rhf int=am1 force test geom=(nodist,noangle,nodihed,check)
Test0396: ch2 mp2/cc-pvtz
#p rmp2/cc-pvtz test geom=modela
Test0397: Valinomycin force
#p rb3lyp/3-21g force test scf=novaracc
Test0398: Water P3-OVGF
#p EPT=(P3,ReadOrbitals,ForceSort) units=bohr 6-311G** iop33(9=1) test
Test0399: Benzene d6h TD-DFT
#P ub3lyp td=nstates=5/6-31+g* 5d test geom=check guess=read
Test0400: Benzene d6h TD-DFT open-shell
#P ub3lyp td=nstates=12/6-31+g* 5d test
Test0401: h2o+ radical
#p mPW1PW91 6-31g(d,p) opt=tight freq test
Test0402: h2o+ radical
#p lg1lyp 6-31g(d,p) opt=tight freq test
Test0403: h2o
#p B1LYP/6-31G(d,p) opt=tight freq test
Test0404: h2o
#p B1LYP/6-31G(d,p) SCRF=(CPCM,READ,SOLVENT=WATER) NOSYMM OPT=Z-matrix
Test0405: h2o+ radical
#p pw91PW91 6-31g(d,p) opt=tight freq test
Test0406: h2o+ radical
#p G96PW91 6-31g(d,p) opt=tight freq test
Test0407: h2o regular freq
#p rhf/3-21g freq=cubic polar test geom=modela
Test0408: h2o regular freq
#p ub3lyp/3-21g freq=cubic polar test geom=modela
Test0409: h2o regular freq
#p rmp2/3-21g freq=cubic polar test geom=modela
Test0410: 2-layer ONIOM optimization
#p freq=enonly oniom(hf/sto-3g:am1) test geom=check guess=read scfcon=10 int=acc2e=12
Test0411: CBS Extrapolation with redundant basis functions
#p ump2/d95(df,p) 5d 7f test geom=modela cbsextrap=pop extrabasis int=nobasistrans
Test0412: 2-BUTYNE CBS-Q
#P CBS-Q Test
Test0413: Path optimization, TS
#p uhf/3-21g opt=(path=7,trustupdate,modredun,qst3) pop=none
Test0414: Water 6-31G* 5D MP2 NMR
#p mp2/6-31g* nmr=print 5d units=bohr test
Test0415: Fluoro-ethylene MP2 NMR
#p mp2/6-311G(df,pd) 5d 7f Units=Bohr NMR test
Test0416: h2o+ radical ump2/sto-3g nmr
#p UMP2/STO-3G NMR Units=Bohr Test
Test0417: C60 test input, frozen cartesian variables
#p AM1 nosymm opt=ModRedundant test
Test0418: Fluoro-ethylene B3LYP NMR
#p b3lyp/6-311G(df,pd) 5d 7f Units=Bohr NMR test
Test0419: CH2=CHF ROHF with guess=core
#p rohf/3-21g test scf=(tight,novaracc) geom=modela
Test0420: Trimethylsilylacetylene, MP2/6-311G(2df,p) force full integers in sorting
#p MP2/6-311G(2df,p) force symm=loose MaxDisk=250000000 test
Test0421: Not Exist!
Test0422: Cyclohexanone UFF
#p uff opt=(tight,nomicro) freq units=au test
Test0424: toluene mp2 frequencies, full integers in sort
#P rmp2/6-31g* 5d freq test maxdisk=1200mb iop1=nopacksort
Test0425: Dimethyl Ether - freqs agree with table on amber web site
#p amber opt=(verytight,nomicro) freq test
Test0426: Benzene - agrees with TINKER, no charges
#p opt=(verytight,nomicro) freq amber test
Test0427: Ethylacetamide - agrees with TINKER, no charges, exercises multi-term torsions
#p opt=(verytigh,nomicro) freq amber test
Test0428: 18C6 + Na+
#p opt=tight freq amber test
Test0429: Cl-CH3-Cl irc + projected frequency restart HFo/6-31G* irc=(restart,projfreq,tang=grad,verytight) geom=checkpoint
#p NonStd
Test0430: Unknow Jobs......
# irc=(calcfc,reverse,maxpoints=1,phase=(3,1,2)) test
Test0431: Cyclic (Thr-Lys-Pro-Arg-Gly)
#p opt=(tight,nomicro) freq amber geom=(nodist,noangle,nodihed) test
Test0432: Tuftsin (Thr-Lys-Pro-Arg) with QEq charges
#p opt freq amber geom=(nodist,noangle,nodihed) test
Test0433: ethanol (title)
#p HF/6-31G* scrf=(ivcpcm,read) NOSYMM opt test
Test0434: hof opt and freq
#p rhf/lp-31g* freq=numer test geom=check guess=read
Test0435: SiH5+ (SiH3+...H2) CBS-QB3
#p cbs-qb3 test opt=tight int=ultrafine
Test0436: Malonaldehyde (planar) uhf/sto-3g s1(C2v)
#p uhf/sto-3g guess=(alter) stable=opt test
Test0437: Cr(CO)6 ZINDO excitation energies
#p zindo=(window=(22,46),nstates=40) test
Test0438: C14. planar D7h. Star. 14-pi electrons. B3-LYP/6-31G* Geom. Optimized Energy = -533.019324. Minimum.
#p b3lyp 6-31G* td(nstates=10) test
Test0439: FLOD fluoradenide C19H11
#P RHF/6-31+g* force TEST geom=allcheck iop(3/59=3)
Test0440: hindered rotor test butane : multiple and compounded rotors
#p test freq=hindered
Test0441: Ethane hindered rotor analysis, freq=readfc test
#p test freq=(readfc,readhindrot,readisotopes)
Test0442: Valinomycin MM freq with hindered rotor analysis
#p dreiding freq=hindrot geom=(nodist,noang,nodihed) test
Test0443: 2-layer ONIOM optimization
#p opt=tight freq oniom(b3lyp/lanl2dz:dreiding) test nosymm
Test0444: hof PBE
#p pbepbe/6-31g** test geom=modela freq
Test0445: (H2PCH2CH2PH2)PdCl2(CH3)2 benchmark optimization ... bpw91/dzvp//bpw91/dzvp
#p test gen 6d bpw91 opt freq
Test0446: 1.1.1-propellane
#p mpw1pw91/6-311+g** opt=tight freq test
Test0447: Ca-1.1.1-propellane+
#p mpw1pw91/6-311+g* opt=tight freq test int=ultrafine
Test0448: Crambin Amber optimization, no charges
#p opt amber test mdv=2000000 iop(1/2=-1,2/2=-1)
Test0449: Water STO-3G
#p rqcisd/sto-3g force test geom=modela
Test0450: Ludwik's co case
#p bd(t,e4t)/d95 units=au test mdv=2000000 iop(1/2=-1,2/2=-1)
Test0451: Malonaldehyde (planar) uqcisd/sto-3g s1(C2v) force
#p uccsd(t)/sto-3g guess=alter test
Test0452: ircmax hf/3-21G*//am1/3-21G*
#p ircmax(zero,maxpoints=10,hf/6-31g*:hf/sto-3g) geom=check guess=read test
Test0453: ircmax hf/3-21G*//am1/3-21G*
#p ircmax(calcall,hf/6-31g*:hf/sto-3g) geom=check guess=read test nosymm
Test0454: water PCM frequencies
#p rhf/3-21g freq test scrf geom=modela
Test0455: triplet methylene PCM frequencies
#p uhf/3-21g freq test scrf geom=modela
Test0456: Benzene sparse guess and SCF, with FMM
#p blyp/3-21g units=au pop=none test scf=(noincfock,novaracc)
Test0457: h2co solvated TD, open-shell
#P utd(50-50)/6-31G* scrf=(iefpcm,read) test
Test0458: h2co polarizability via SOS with non-equilibrium solvation
#p td=(full,sos)/3-21g geom=modela test scrf=iefpcm
Test0459: h2co polarizability with non-equilibrium solvation, w>0
#p rhf/3-21g polar geom=modela test cphf=rdfreq scrf=iefpcm
Test0460: h2co polarizability via SOS with non-equilibrium solvation
#p td=(full,sos) b3lyp/6-31g* 5d geom=modela test scrf=iefpcm
Test0461: h2co polarizability with non-equilibrium solvation, w>0
#p rb3lyp/6-31g* 5d polar geom=modela test cphf=rdfreq scrf=iefpcm
Test0462: h2co polarizability with non-equilibrium solvation, w>0
#p rb3lyp/6-31g* 5d polar geom=modela test cphf=rdfreq scrf=iefpcm scf=noincore
Test0463: TATB dication polarizability
#P ub3lyp/6-31G** test polar geom=check guess=read
Test0464: Fenchone frequencies with PCM
#p rhf/6-31g* 5d opt freq scrf=(iefpcm,solvent=water) test
Test0465: Fenchone frequencies with PCM
#p uhf/6-31g* 5d opt freq scrf=iefpcm test
Test0466: Pyr-me3s complex
#p B3LYP/6-31+G* test Opt Freq int=ultrafinegrid
Test0467: Li2 PES SCAN LOWEST TRIPLE CONFIGURATION
#P CCSD/Gen Scan Test scf=(nosymm,xqc) geom=nocrowd
Test0468: bao opt,freq
#p b3lyp/cep-121g opt=tight freq test
Test0469: RDX - diaxial chair Cs, 3-21G opt
#p opt freq test 3-21g*
Test0470: Methyloxirane VSXC forces
#p uvsxc/6-31g* int=ultrafine opt=tight freq test
Test0471: meoh CIS opt+freq
#p cis=root=2/3-21g geom=modela opt=backqx freq optcyc=100 test
Test0472: ch2 1-b1 CIS opt+freq
#p cis=(root=2,50-50)/3-21g geom=modela opt freq optcyc=100 test
Test0473: C2H2N2 chain
#p test pbepbe/3-21g opt=(addredundant) pbc=cellrange=80 int=ultrafine
Test0474: C(H)NC(CN)C(H) - chain (C-N-C-N- core)
#p test lsda/sto-3g opt=(tight,addredundant) fmm=levels=2 int=ultrafine scfcon=8
Test0475: C(H)NC(CN)C(H) - chain (C-N-C-N- core), linear angles
#p test lsda/sto-3g opt=(tight,addredundant) fmm int=ultrafine
Test0476: h2co with ECPs, test of ECP NMR
#p ump2/lp-31g* 5d test nmr geom=modela
Test0477: Glycine opt VSXC, fmm
#p rvsxc/3-21g opt=tight freq test fmm int=ultrafine
Test0478: Glycine cation stable=opt VSXC, default options
#p uvsxc/3-21g opt=(readfc,tight) freq test int=ultrafine guess=read
Test0479: ETHYL RADICAL B3LYP Polar=Cubic
#P TEST polar=cubic b3lyp/6-31G*
Test0480: ETHYL RADICAL B3LYP Polar=Cubic
#P TEST polar=cubic mp2/6-31G*
Test0481: h2co polarizability with non-equilibrium solvation, w>0
#p ub3lyp/6-31g* 5d polar geom=modela test cphf=rdfreq scrf=iefpcm
Test0482: h2co polarizability with non-equilibrium solvation, w>0
#p ub3lyp/6-31g* 5d polar geom=modela test cphf=rdfreq scrf=iefpcm
Test0483: Test of PCM with opt freq
#p rb3lyp/6-31g* opt freq geom=modela scrf=(iefpcm,read) test nosymm
Test0484: Scan with Angstrom input, 3 steps
#p HF/STO-3G Scan test
Test0485: ONIOM opt with lots of atoms
#p oniom(HF/6-31G*:amber) opt test
Test0486: Not Exist!
Test0487: B2H6 optimization
#p opt test rhf/6-31g*
Test0488: water, anharmonic analysis with non-default parameters
#p rhf/freq=(vibrot,anharm,readanh,Step=250) test
Test0489: methyloxirane B1B95
#p ub1b95/6-31g* int=ultrafine opt=readfc freq test
Test0490: (sf6)8 -- atoms off axis, qcscf
#p rhf/sto-3g* test scf=(tight,novaracc) units=au force scf=(qc,intrep)
Test0491: 2-layer ONIOM optimization with general basis set
#p test oniom(hf/genecp:pm3) opt freq
Test0492: NH4+ trajectory using mixed first and second derivatives
#p mp2/sto-3g bomd=(nsample=-1,ntraj=1,step=500,readmwvel,update=5,maxpoint=20,rtemp=298,sample=local)
Test0493: Optimization of BH3PH3
#P hf/3-21g* opt test
Test0494: (1R,2R)-trans-1,2-dimethylcyclopropane (C2) pbe1pbe/sto-3g/b3lyp/6-31G* ecd
#p pbe1pbe/sto-3g test td(full,singlet,nstates=10)
Test0495: 2-layer ONIOM S-Value
#p oniom(mp2/lanl2dz:hf/lanl2mb)=svalue scf=tight test
Test0496: 3-layer ONIOM S-Value
#p oniom(b3lyp/lanl2dz:mp2/lanl2dz:hf/lanl2mb)=svalue scf=tight test
Test0497: TMS MP2/6-31G*
#p Mp2/6-31G(d) NMR test
Test0498: INDO ADMP
#p uhf int=indo admp=(maxpoint=10,nke=1000) test
Test0499: Water LSDA ADMP with Cholesky basis
#p lsda/sto-3g admp=restart test
Test0500: Water LSDA ADMP with Lowdin basis
#p lsda/sto-3g admp=lowdin test
Test0501: Ethyl radical B3LYP ADMP
#p b3lyp/6-31g* admp geom=modela test
Test0502: Ethyl radical B3LYP ADMP, lowdin
#p b3lyp/6-31g* admp=(lowdin,dke=100) geom=modela test
Test0503: 2-layer ONIOM ADMP
#p admp=(restart,emass=-1000) oniom(hf:uff) test
Test0504: Not Exist!
Test0506: INDO ADMP using sparse in CP and full elsewhere
#p int=am1 admp=(maxpoint=4,nke=1000) test iop(1/78=-7)
Test0508: Benzene using FMM, not reusing distributions
#p b3lyp/6-31g* units=au force test fmm=(levels=5,fmflg1=9)
Test0509: Benzene using FMM, not reusing distributions
#p ub3lyp/6-31g* 5d units=au force test fmm=(levels=5,fmflg1=9)
Test0510: Benzene using FMM, not reusing distributions
#p b3lyp/6-31g* units=au freq test fmm=(levels=5,fmflg1=9)
Test0511: Benzene using FMM, not reusing distributions
#p ub3lyp/6-31g* 5d units=au freq test fmm=(levels=5,fmflg1=9)
Test0512: 2-layer ONIOM optimization
#p opt=(tight,restart) freq oniom(hf/lanl2dz:dreiding=qeq) test nosymm
Test0514: Benzene using regular integrals
#p rbd/6-31g** 5d units=au extrabasis int=nobasistrans test
Test0515: Benzene using regular integrals
#p ubd/6-31g** 5d units=au extrabasis int=nobasistrans test
Test0516: Not Exist!
Test0517: Anharmonic frequencies on water, restart
#p HF/6-311+G(2d,2p) freq=(vibrot,anharm,restart) scf(conver=10)
Test0518: Methanol PCM optimization and frequency
#p rb3lyp/6-31g* 5d freq=numer polar scrf=check test geom=allcheck
Test0519: 2-layer ONIOM optimization and frequencies, numerical and analytic
#p freq=enonly oniom(mp2/lanl2dz:hf/lanl2mb) test
Test0520: CH3NH PCM optimization and frequency
#p ub3lyp/6-31g* 5d freq=numer polar scrf=check test geom=allcheck
Test0521: Methanol mp2 PCM optimization and frequency
#p rmp2/6-31g* 5d freq=numer polar scrf=check test geom=allcheck
Test0522: Methanol cation mp2 PCM optimization and frequency
#p ump2/6-31g* 5d freq=numer polar scrf=check test geom=allcheck
Test0523: 2-layer ONIOM optimization and frequencies, numerical and analytic
#p freq=enonly oniom(qcisd/lanl2dz:mp2/lanl2mb) test
Test0524: 3-layer ONIOM optimization
#p opt freq oniom(b3lyp/lanl2dz:mp2/lanl2dz:hf/lanl2mb) test
Test0525: Water STO-3G NMR point charges
#p rhf/sto-3g test geom=modela charge scf=tight nmr
Test0526: Water mp2 nmr with point charges
#p rmp2/3-21g test geom=modela charge scf=tight nmr
Test0527: Trans-polyacetylene
#p ulsda/3-21G pbc=nrecip=16 guess=mix pop=min force test
Test0528: 1U19 charged Glu-181 optimised with oniom 3-layer EE with deprotonated His-211. Regular SCF at high level, sparse at low level
#p oniom(hf/sto-3g:am1 sparse:amber=hardfirst) geom=check test iop(5/16=400)
Test0529: 2d PBC, also test for addredundant with PBC C(H)NC(CN)C(H) - chain (C-N-C-N- core)
#p lsda/sto-3g force geom=modred pbc=gammaonly test
Test0530: Not Exist!
Test0531: Not Exist!
Test0532: Methanol cation Harris functional
#p har-pbepbe/6-31g* geom=modela test 5d freq
Test0534: Cu wachters uncontracted, ECP and no functions on La
#p b3lyp/gen prop pseudo=read test pop=full int=grid=199302
Test0535: Optimization a graphite sheet
#p lsda/sto-3g opt=(maxcyc=10,tight,addredundant) fmm=levels=2 test
Test0536: C(H)NC(CN)C(H) - chain (C-N-C-N- core)
#p lsda/6-311+G(d,p)/auto opt=tight int=ultrafine scfcon=8 test
Test0537: MeOLi 2nd order approximation
#p ub3lyp/3-21g test geom=modela scf=(tight,novaracc)
Test0538: (NBu)2O freq, fmm
#p rlsda/3-21g freq test geom=modela fmm
Test0539: (NBu)2O freq, fmm
#p rb3lyp/3-21g freq test geom=modela fmm
Test0540: (NBu)2O freq, fmm
#p ulsda/3-21g freq test geom=modela fmm
Test0541: (NBu)2O freq, fmm
#p ub3lyp/3-21g freq test geom=modela fmm
Test0542: hof with density fitting
#p rlsda/3-21g/dga1 force test geom=modela
Test0543: hof with density fitting
#p ulsda/3-21g/dga1 force test geom=modela
Test0544: Trans-polyacetylene, reading guess
#p rhf/sto-3g pbc=nrecip=256 guess=read scf=tight test geom=check
Test0545: He open-shell periodic HF
#p uhseh1pbe/6-311g force test units=bohr
Test0546: fmeoh HCTH
#p hcth/6-31g* opt=(tight,calcfc) freq geom=(modela,print) int=ultrafine test
Test0547: fmeoh
#p hcth/6-31g* opt=(tight,calcfc) freq geom=(modela,print) int=ultrafine test
Test0548: Not Exist!
Test0549: Not Exist!
Test0550: Not Exist!
Test0551: Not Exist!
Test0552: MeOH NCS analysis of all tensor components
#p rhf/3-21g nmr pop=ncsall geom=modela test
Test0553: hexanitroethane S6 symmetry
#p b3lyp/6-31g(df,pd) 5d 7f force test
Test0554: ONIOM with charge embedding
#p oniom=(hf/3-21g:amber)=scale=3 test opt freq
Test0555: Not Exist!
Test0556: Not Exist!
Test0557: MeOH frequency-dependent raman intensities
#p rhf/3-21g freq=raman geom=modela test cphf=rdfreq
Test0558: MeOH frequency-dependent raman intensities
#p rb3lyp/3-21g freq=raman geom=modela test cphf=rdfreq
Test0559: Water dimer counterpoise
#p rhf/3-21g counter=2 test freq=enonly
Test0560: Water dimer mp2 counterpoise
#p rmp2/3-21g counter=2 test freq=enonly geom=allcheck guess=read
Test0561: Water dimer dft counterpoise
#p rb3lyp/3-21g counter=2 test freq=enonly geom=allcheck guess=read
Test0562: Counterpoise with different charges and multiplicites
#p uhf/3-21g counter=2 test scf=tight opt freq
Test0563: Counterpoise with cartesian input
#p mp2/6-31G Counterpoise=2 test opt
Test0564: Water trimer C3, counterpoise opt+freq
#p rhf/3-21g Counterpoise=3 opt freq test
Test0565: H2O Douglas-Kroll-Hess, finite nuclei
#p rhf/chkbas scf=tight geom=check guess=read test int=dkh
Test0566: GaF B3LYP, scalar relativistic, point nuclei
#p ub3lyp/chkbas geom=check guess=read scf=tight int=dkh iop(3/93=1)
Test0567: GaF2 post-scf freq with non-contiguous frozen-core
#p ump2/6-311+g(2df,p) test freq geom=check guess=read
Test0568: Benzene d6h TD-DFT
#P blyp td=(50-50,read)/6-31+g* 5d test geom=check guess=read
Test0569: Benzene d6h TD-DFT open-shell
#P ublyp td=add=2/6-31+g* 5d test geom=check guess=read iop(9/70=1)
Test0570: Water dimer dft counterpoise, calcall
#p rb3lyp/3-21g counter=2 test freq=enonly geom=allcheck guess=read
Test0571: aspirin COSMO optimization
#p BVP86/SVP/Auto geom=allcheck scrf=cosmors test
Test0572: ch3sh rhf/lp-31G*/b3lyp/6-31G susceptability
#p rhf/lp-31G test nmr=suscep nosymm
Test0573: h2co susceptability
#p rhf/6-31g(df,pd) 5d 7f geom=modela nmr=suscep test
Test0574: Valinomycin force, auto fitting set, recomputing distances and weight derivatives during XC quadrature.
#p rblyp/3-21g/auto force test scf=novaracc geom=check int=revdist
Test0575: HF + H2O counterpoise optimization, with ECPs and extrabasis int=nobasistrans
#p b3lyp/chkbas counterpoise=2 nosymm Test geom=allcheck guess=read force
Test0576: Neopentane
#p oniom(hf/6-31g**:hf/sto-3g)=nocompress freq test geom=check guess=read 5d
Test0577: Neopentane
#p oniom(b3lyp/6-31g**:blyp/6-31g**/dga1)=nocompress freq test geom=check guess=read 5d
Test0578: Neopentane
#p oniom(b3lyp/6-31g**:blyp/6-31g**/dga1)=nocompress freq test geom=check guess=read 5d
Test0579: CF3(CH3)3 with external field, multiple passes
#p oniom(hf/sto-3g:blyp/sto-3g/dga1)=nocompress freq test 5d field=z+100 iop(11/43=3)
Test0580: (CH3)3(CF3)C ONIOM freq
#p oniom(cis=(direct,read)/chkbas:hf/chkbas)=nocompress freq test iop(11/43=3)
Test0581: (CH3)3CCF3 ONIOM
#p oniom(mp2/chkbas:hf/chkbas)=nocompress freq test geom=check guess=read iop(11/43=4)
Test0582: (CH3)3CCF3 ONIOM
#p oniom(mp2/chkbas:hf/chkbas)=nocompress freq test geom=check guess=read
Test0583: BOMD with counterpoise
#p b3lyp/6-31G* bomd=(maxpoint=10,update=4) test counter=2
Test0585: 2-layer ONIOM optimization using read-in MM types
#p opt=(tight,restart) freq oniom(b3lyp/lanl2dz:dreiding=softfirst) test
Test0586: Polyvinyl something optimization
#p b3lyp/lp-31G* 6d opt test
Test0587: BN sheet optimization, 2 atom unit cell, different orientation
#p pbepbe/3-21g opt test int=ultrafine
Test0588: Al 2D lattice
#p pbepbe/lanl2dz opt=(modred,expert) test
Test0589: NaCl 3d test
#p lsda/gen pseudo=lanl1 opt=(modred,expert) units=au test
Test0590: LiF crystal, small basis
#p lsda/gen/auto opt=(modred,expert) test
Test0591: Not Exist!
Test0592: H2CO triplet susceptability
#p ub3lyp/6-31g(df,pd) 5d 7f nmr=suscep int=ultrafine cphf=ultrafine test
Test0593: H2CO triplet susceptability lp-31g(df,pd)
#p ub3lyp/lp-31g 5d 7f nmr=suscep int=ultrafine cphf=ultrafine test
Test0594: nbutoxyl radical susceptability
#p ub3lyp/lp-31g** geom=modela test nmr=suscep
Test0595: propene test, uff
#p uff opt test
Test0596: bR b3lyp/3-21g:amber from Luecke, pre-optimized with PM3:Amber
#P oniom(b3lyp/3-21g:amber) geom=connectivity test opt=loose
Test0597: bR blyp/3-21g:amber with density fitting from Luecke, pre-optimized with PM3:Amber, then with blyp:amber, now with embedding
#P oniom(blyp/3-21g/dga1:amber)=embed geom=check guess=read test opt=(readfc,loose)
Test0598: bR b3lyp/3-21g:amber from Luecke, partiallypre-optimized with PM3:Amber, to be
#P oniom(b3lyp/3-21g:amber) geom=connectivity test opt=loose
Test0599: Phenyl radical, reading indo guess
#p rhf/3-21g scf=(tight,novaracc) test units=au guess=read
Test0602: 3d graphite optimization, non-rectangular cells
#p pbepbe/3-21g opt=modred test optcyc=3
Test0603: 3 water molecules Mass-weighted Cholesky 1D PBC Box (7,0,0)
#p lsda/sto-3g admp(maxpoint=10,cholesky,bandgap) test
Test0604: Not Exist!
Test0605: ONIOM opt with AM1 included. A silly connectivity so won't actually converge.
#p oniom=(hf/lanl2dz:am1:amber) opt geom=connect test optcyc=3
Test0606: ONIOM with CCSD
#p oniom(ccsd(t)/3-21g:am1) sym=loose test
Test0607: Unknow Jobs......
#P oniom(hf:UFF) freq=numer polar TEST NOSYMM geom=allcheck
Test0608: 2-layer ONIOM optimization with permuted atoms
#p freq=numer polar oniom(blyp/3-21g:uff) test geom=allcheck guess=read
Test0613: Butane AMBER, electronic embedding, nosymm
#p oniom(hf:amber)=embed geom=connectivity test opt=tight freq nosymm
Test0614: TEST PCM 2: energies MC-SCF
#p cas(4,3,nroot=1)/sto-3g guess=(read) nosymm scrf(iefpcm,read) test
Test0615: TEST PCM 2: energies MC-SCF
#p cas(4,3,nroot=2)/sto-3g guess=(read) nosymm scrf(iefpcm,read) test
Test0616: TEST PCM 2: energies MC-SCF
#p cas(6,4)/sto-3g guess=(read) nosymm force=enonly iop(1/39=-1) scrf(iefpcm,read) test
Test0617: 4keto-6strans_fixall, amber force
#p force amber=hardfirst test geom=connectivity
Test0618: 4keto-6strans_fixall, amber opt
#p opt amber test geom=allcheck
Test0619: TATB opt with density fitting
#p rlsda/chkbas/chkbas freq=numer polar geom=allcheck guess=read test
Test0620: TATB opt with density fitting
#p ulsda/chkbas/chkbas freq=numer polar geom=allcheck guess=read test
Test0621: Not Exist!
Test0622: ch2fcl anharmonic vibrations
#p hf/6-31G(d) freq=(anharm,readanharm,Step=50) test
Test0623: Not Exist!
Test0624: chlorobenzene OVGF
#p ept=(ovgf,readorbitals)/6-31G* guess=read test
Test0625: F2O
#p ept=readorbitals/6-31G* test
Test0626: nbu, test of default for >8 atoms and non-standard isotopes
#p rearchive output=(pickett,readatom) test
Test0627: s-trans buta-1,3-diene CASSCF(4,4)/6-31G* optimised 1Ag state RASSCF(22,22)/STO-3G: full valence RASSCF (single excitations only!)
#P CASSCF(22,22,rasscf(1,9,1,9),nroot=6)/STO-3G guess=read geom=check test scf=tight
Test0628: Ras single point. Should yield same result as Cas(8,8). Modify iops 4/96 and 5/96 to define different RAS subspaces.
#P cas(8,8,lanczos,rasscf(4,2,4,2))/STO-3G nosym test guess=read geom=check
Test0629: methane b3lyp/sto-3g
#p b3lyp/sto-3g test nmr=spinspin
Test0630: Methane Spin-Spin coupling
#p ub3lyp/6-31g(df,pd) 5d 7f test nmr=spinspin extrabasis int=nobasistrans
Test0631: SAC-CI SD-R NV calculations for singlet, triplet, ionized, and electron-attached states of H2O with Huzinaga-Dunning D95 basis.
# SAC-CI(Singlet=(NState=(2,2,2,2),NonVariational),
Test0632: SAC-CI SD-R NV calculations for singlet, triplet, and ionized states of H2O with Huzinaga-Dunning D95 basis set plus single polarization
# SAC-CI(Singlet=(NState=(4,2,4,2),NonVariational,Density),
Test0633: V(pi,pi*) and pi-3d states of B1u symmetry of ethylene can be calculated with Nstate=(0,0,0,0,0,2,0,0) from the SECI results.
# SAC-CI(Singlet=(Nstate=(0,0,0,0,0,2,0,0)),LevelThree)
Test0634: SAC-CI SD-R calculations for singlet, triplet, and ionized states of ethylene using Huzinaga-Dunning with polarization functions
# SAC-CI(Singlet=(NState=(2,3,3,1,2,2,2,5)),
Test0635: SAC-CI SD-R LevelThree calculations for ethylene
# SAC-CI(LevelThree,
Test0636: SAC-CI SD-R LevelThree calculations for CO2.
# SAC-CI(LevelThree,
Test0637: SAC-CI SD-R LevelOne calculation of optically-allowed singlet excited states of Free-Base Porphin using Huzinaga basis sets [4s2p/2s].
# SAC-CI(Singlet=(NState=(0,0,0,0,0,4,4,1)),
Test0638: Geometry optimization of the SAC ground state of HCF. Initial geometry is the experimental one. MacroIter=1 (default).
# SAC-CI(SacOnly,
Test0639: SAC-CI SD-R geometry optimization for the open-shell doublet A1 excited state of NH2 with full-valence active MOs of D95(d) basis.
# SAC-CI(CationDoublet=(NState=(1,0,0,0)),macro=1,
Test0640: WithoutDegeneracy option.
# SAC-CI(Full,LevelTwo,Singlet=(NState=(2,4,0,0)),WithoutDegeneracy)/LANL2DZ test
Test0641: SAC-CI calculation for singlet, triplet, and ionized states of glyoxal using TZP basis. Inner-shells are excluded from the
# SAC-CI(Singlet=(NState=(0,1,1,0))
Test0642: SAC-CI SD-R calculation for singlet A" excited state of acrolein using Canonical MO with D95 basis.
# SAC-CI(Singlet=(NState=(0,1)))/D95 test
Test0643: SAC-CI SD-R NV LevelThree calculations for singlet excited states of CH+ with [5s3p1d/3s1p] basis.
# SAC-CI(Singlet=(NState=(3,0,2,0),NoTransitionDensity,InCoreDiag),
Test0644: AfterGSUM: Potential energy calculation from the ninth geometry to the first geometry (R=12,11,10,9,8,7,6,5,4 au) using group-sum of
# SAC-CI(AfterGSUM,
Test0645: SAC-CI SD-R NV calculations for the high-spin states: quartet, quintet, sextet, and septet states of N2 using Huzinaga-Dunning (D95) basis
# SAC-CI(Quartet=(NState=(2,2,1,1,2,2,1,1),NonVariational),
Test0646: SAC-CI general-R calculations for the singlet, triplet, ionized, electron-attached, quartet, quintet, sextet, and septet states of N2
# SAC-CI(General-R,
Test0647: Geometry optimization calculation of the SAC ground state of BH with full-valence active MOs of D95**.
# SAC-CI(SacOnly,
Test0648: SAC-CI high-spin (DTQ-R) geometry optimization calculation for the quartet Sigma_u- state of C2+ with full-valence active MOs of D95**.
# SAC-CI(Quartet=(NState=(0,0,0,0,1,0,0,0)),
Test0649: Internal coordinate forces for the lowest cation doublet state of HNO with full-valence active MOs of D95 basis.
# SAC-CI(CationDoublet=(NState=(1,0)),
Test0650: SAC-CI SD-R calculations for singlet, triplet, ionized, and electron-attached states of H2CO using cc-pVDZ plus Rydberg
# SAC-CI(Singlet=(NState=3,Density),
Test0651: Geometry optimization of the SAC ground state of HCHO. Initial geometry is the experimental one (C2v).
# SAC-CI(SACOnly,TargetState=(SpinState=Singlet,Symmetry=1,Root=0))
Test0652: SAC-CI SD-R calculation for the doublet B1 state of NH2 with full-active MOs (default for SpinDensity) of D95 basis.
# SAC-CI(CationDoublet=(NState=(0,0,1,0),SpinDensity))/D95 test
Test0653: All the electron repulsion integrals are allocated in core memory. 200MB of core memory is used.
# SAC-CI(Singlet=(NState=(2,0,0,0)),LevelOne)/Gen 5D test
Test0654: Calc 4. SAC-CI SD-R NV InCoreDiag
# SAC-CI(Singlet=(NState=(0,1,0,0),NonVariational,InCoreDiag),
Test0655: Calc 4. SAC-CI SD-R NV InCoreDiag
# SAC-CI(Triplet=(NState=(0,0,1,0),NonVariational,InCoreDiag),
Test0656: Calc 4. SAC-CI SD-R NV InCoreDiag
# SAC-CI(CationDoublet=(NState=(1,0,0,0),NonVariational,InCoreDiag),
Test0657: Calc 4. SAC-CI SD-R NV InCoreDiag
# SAC-CI(AnionDoublet=(NState=(0,0,1,0),NonVariational,InCoreDiag),
Test0658: SAC-CI SD-R NV geometry optimization of the singlet A' excited state of HCN. Initial geometry is the excited-state experimental one in Cs.
# SAC-CI(Singlet=(NState=1,NonVariational),
Test0659: SAC-CI-V partial geometry optimization for the singlet A' excited state of HCN with respect to H-C-N valence angle using the operators
# SAC-CI(Singlet=(NState=1,NonVariational),
Test0660: Calc 4. SAC-CI DT-R NV InCoreDiag
# SAC-CI(Full,Quartet=(NState=(0,1,0,0,0,0,0,0),NonVariational,InCoreDiag),
Test0661: SAC-CI general-R (SDTQ-R) geometry optimization calculation for the 2-nd doublet Sigma- state of CH with full-valence active MOs of D95**.
# SAC-CI(AnionDoublet=(NState=(0,2,0,0),MaxR=4),
Test0662: SAC-CI general-R (SDTQ-R) geometry optimization calculation for the triplet Sigma- state of BH with full-valence active MOs of D95.
# SAC-CI(Triplet=(NState=(0,1,0,0),MaxR=4),
Test0663: SAC-CI general-R geometry optimization calculation for the singlet A' excited state of HCN with full-valence active MOs of 3-21G.
# SAC-CI(Singlet=(NState=1),
Test0664: SAC-CI SD-R calculation for the ionized states of ethylene with full-valence active MOs of D95. Reference-CI is CISD (RefCISD).
# SAC-CI(CationDoublet=(NState=1,Variational,Iterative),
Test0665: SAC-CI SD-R calculation for the ionized states of H2O with full- active MOs of D95. Transition dipole moment is calculated from
# SAC-CI(CationDoublet=(NState=3),
Test0666: SAC-CI SD-R calculation for the singlet states of H2O with full- active MOs of D95. Transition dipole moment is calculated from
# SAC-CI(Singlet=(NState=3),
Test0667: SAC-CI general-R (SDTQ-R) calculation for the ionized states of H2O with full-valence active MOs of D95**. All the higher-order
# SAC-CI(CationDoublet=(NState=(10,0,1,1),MaxR=3),
Test0668: SAC-CI general-R calculations for the singlet states of H2O with full-active MOs of D95.
# SAC-CI(Singlet=(NState=3),
Test0669: SAC-CI SD-R calculation for the doublet states of CH3 with full- valence active MOs of D95. AnionDoublet with ROHF MOs.
# SAC-CI(Aniondoublet=(NState=1))/D95 ROHF test
Test0670: SAC-CI SD-R calculation for the triplet states of CH3- with full- valence active MOs of D95. Triplet with ROHF MOs.
# SAC-CI(Triplet=(NState=1))/D95 ROHF test
Test0671: SAC-CI SD-R calculation for the doublet states of CH3 with full- active MOs of D95. CationDoublet with ROHF MOs.
# SAC-CI(Cationdoublet=(NState=1))/D95 ROHF test
Test0672: SAC-CI SD-R NV calculation for the doublet state of CH3 with full- active MOs of D95. CationDoublet with ROHF MOs.
# SAC-CI(CationDoublet=(NState=1,NonVariational))/D95 ROHF test
Test0673: SAC-CI general-R calculation for the doublet states of H2O+ with full-valence active MOs of D95. AnionDoublet with ROHF MOs.
# SAC-CI(AnionDoublet=(NState=1),General-R)/D95 ROHF test
Test0674: SAC-CI general-R calculation for the doublet states of H2O+ with full-active MOs of D95. CationDoublet with ROHF MOs.
# SAC-CI(CationDoublet=(NState=1),General-R)/D95 ROHF test
Test0675: SAC-CI general-R NV calculation for the doublet states of H2O+ with D95. CationDoublet with ROHF MOs. "AddElectron" is automatically set.
# SAC-CI(Cationdoublet=(NState=1,NonVariational),General-R)/D95 ROHF test
Test0676: ADMP on 24 Waters (8.93185500,8.93185500,8.93185500)
#p lsda/sto-3g/auto admp=maxpoint=3 test
Test0677: Coupled Monohydride on the Si9 cluster model of Si(100). Dimer fully relaxed (6-31G**); next layer Si relaxed, H constrained(6-31G*);
#p B3LYP gen freq test int=beckeweight
Test0678: 3-layer ONIOM nmr
#P test ONIOM(mp2/6-311g**:b3lyp/6-31g*:hf/3-21g) nmr
Test0679: 3-layer ONIOM frequency-dependent polarizabilities
#P test ONIOM(b3lyp/6-311g**:b3lyp/6-31g*:hf/3-21g) polar cphf=rdfreq
Test0680: 3-layer ONIOM spin-spin coupling
#P test ONIOM(b3lyp/6-311g**:b3lyp/6-31g*:hf/3-21g) nmr=spin
Test0681: 2-layer ONIOM frequency-dependent Raman
#p freq=raman cphf=rdfreq oniom(b3lyp/6-31g*:hf/3-21g) test
Test0682: 3-layer ONIOM numerical raman
#P ONIOM(mp2/6-311g**:b3lyp/6-31g*:hf/3-21g) freq=raman test
Test0683: MEOH CCSD opt+freq
#p ccsd/6-31g* 5d force tran=iabc geom=allcheck guess=read extrabasis int=nobasistrans test
Test0684: Ethyl radical CCSD opt+freq
#p ccsd/6-31g* 5d force tran=iabc geom=allcheck guess=read extrabasis int=nobasistrans test
Test0685: water, some higher order bonded terms
#p uff=softonly opt=(nomicro,tight) geom=connect nosym test
Test0686: Formaldehyde triplet CIS(D)
#p cis(d,triplet)/3-21g test geom=modela
Test0687: Formaldehyde CIS(D)
#p cis(d)/3-21g test geom=modela
Test0688: Methyloxirane optical rotation, water
#p rb3lyp/6-311+g(d,p) test polar=optrot cphf=rdfreq scrf geom=check guess=read
Test0689: Frequency of the singlet A" state of HCF
#SAC-CI(Singlet=(NState=1),
Test0690: cyanacetic ion in a ionic solution with Ionic strength= 0.001 M
#p b3lyp/6-31g(d) scrf=(iefpcm,read) test scf=tight
Test0691: aminoacid in zwitterionic form (H3N-CH=CH-CH=CH-COO) in an anisotropic solvent (eps_paral perpendicular to the molecular plane, here xz)
#p b3lyp/6-31G(d,p) scrf=(iefpcm,read) nosym test scf=tight
Test0692: MeOH with Onsager and density fitting, numerical frequencies
#p rblyp/6-31g*/dga1 5d geom=check freq=numer polar scrf=dipole int=ultrafine test
Test0693: MeOH with Onsager and density fitting, numerical frequencies
#p ublyp/6-31g*/dga1 5d geom=check freq=numer polar scrf=dipole int=ultrafine test
Test0694: MeOH with PCM and density fitting, numerical frequencies
#p rblyp/6-31g*/dga1 5d geom=check freq=numer polar scrf int=ultrafine test
Test0695: MeOH with PCM and density fitting, numerical frequencies
#p ublyp/6-31g*/dga1 5d geom=check freq=numer polar scrf int=ultrafine test
Test0696: fmeoh TPSS
#p tpsstpss/6-31g* opt=(tight,calcfc) freq geom=(modela,print) int=ultrafine test
Test0697: fmeoh TPSS
#p tpsstpss/6-31g* opt=(tight,calcfc) freq geom=(modela,print) int=ultrafine test
Test0698: aspirin COSMO optimization
#p BVP86/TZVP/Auto geom=allcheck guess=read scrf=cosmors int=ultrafine test
Test0699: ONIOM with read-in ECPs and pure functions
#p opt freq=noraman oniom(ub3lyp/genecp:uhf/genecp) test
Test0700: Polyacetylene hse2pbe/6-31g*
#p ohse2pbe/6-31g* pop=min scf=tight test
Test0702: water pbeh1pbe opt
#p pbeh1pbe/6-31g* test opt
Test0703: Neopentane
#p oniom(b3lyp/6-31g**:blyp/lp-31g**/auto)=nocompress freq test geom=check guess=read 5d
Test0704: (CH3)3CCF3 ONIOM
#p oniom(mp2/chkbas:hf/chkbas)=nocompress freq test geom=check guess=read iop(11/43=4)
Test0705: (CH3)3(CF3)C ONIOM freq
#p oniom(cis=(direct,read)/chkbas:hf/chkbas)=nocompress freq test iop(11/43=3)
Test0706: with PM3:Amber
#P oniom(b3lyp/3-21g:amber) geom=connectivity noarchive opt=(calcfc,quadmac,loose) test scf=novaracc freq=(nodiagfull,selectnm) int=ultrafine
Test0707: 2d PBC, also test for addredundant with PBC C(H)NC(CN)C(H) - chain (C-N-C-N- core)
#p hf/3-21g force geom=modred test
Test0708: BN sheet optimization, 2 atom unit cell, different orientation
#p pbe1pbe/3-21g force test int=ultrafine
Test0709: Valinomycin force
#p ub3lyp/3-21g force test scf=novaracc
Test0710: Water anharmonic
#p HF/STO-3G OPT=TIGHT FREQ=ANHARM test
Test0711: Water freq with anharmonic read
#p HF/STO-3G FREQ=(READFC,ANHARM,READANHARM) test
Test0712: Neopentane T symmetry, static ROA
#p rhf/3-21g freq=nnroa test
Test0713: Neopentane T symmetry, static ROA
#p b3lyp/3-21g freq=nnroa test
Test0714: Neopentane T symmetry, dynamic ROA, numerical
#p rhf/3-21g freq=(nnroa,four) test cphf=(rdfreq,nostatic)
Test0715: Neopentane T symmetry, dynamic ROA, numerical
#p b3lyp/3-21g freq=(nnroa,fourpoint) test cphf=(rdfreq,nostatic) int=ultrafine
Test0716: Fenchone frequencies with TPSS
#p rtpsstpss/6-31g* 5d opt freq test
Test0717: Fenchone frequencies with TPSS
#p utpsstpss/6-31g* 5d opt freq test
Test0718: Methyloxirane ROA, open-shell
#p b3lyp/6-31g* 5d test freq=roa cphf=rdfreq int=ultrafine
Test0719: ZnH2 with IEFPCM, numerical frequencies
#p RB3LYP/sdd freq=numer polar geom=check guess=read scrf=(iefpcm,solvent=cyclohexane) test
Test0720: ClZnO with PCM, numerical frequencies
#p uB3LYP/sdd freq=numer polar geom=check guess=always scrf=(iefpcm,solvent=cyclohexane,check) test
Test0721: Methyloxirane ROA, open-shell, with fd functions
#p b3lyp/6-31g* 5d test freq=roa cphf=rdfreq int=readefdep
Test0722: Test of external MM force field, reading MM2 parameters
#p dreiding=(softonly) geom=connectivity nosym test
Test0723: Test of external MM force field, reading MM2 parameters
#p dreiding=(softonly) geom=connectivity nosym test
Test0724: CN radical ROMP2 with CBS extrapolation
#P ROMP2/CBSB3 CBSExtrap=NMin=10 test
Test0725: oniom conical intersection
#p ONIOM(CAS(4,4)/6-31g*:CAS(4,4)/STO-3G) Guess=Alter Opt=Conical Test NoSymm
Test0727: Fluoro-ethylene B3LYP NMR with PCM, open-shell
#p b3lyp/6-311G(df,pd) 5d 7f Units=Bohr NMR test scrf
Test0728: Not Exist!
Test0729: HOF TD-BLYP 1st singlet density and forces, using density fitting
#p rblyp/6-31G(d)/auto td(singlet) geom(modela) density(current) force test
Test0730: HOF TD-BLYP 1st triplet density and forces, using density fitting
#p rblyp/6-31G(d)/auto td(triplet) geom(modela) density(current) force test
Test0731: HOF+ TD-BLYP 1st excited state density and forces, using density fitting
#p ublyp/6-31G(d)/auto td geom(modela) density(current) force test
Test0732: Unknow Jobs......
#p ublyp/3-21g/auto td force density=curr test geom=modela
Test0733: s-trans buta-1,3-diene CASSCF(4,4)/6-31G* optimised 1Ag state RASSCF(22,22)/STO-3G: full valence RASSCF (single excitations only!)
#P CASSCF(22,22,rasscf(1,9,1,9),nroot=6,slater)/STO-3G guess=read geom=check test scf=tight
Test0734: Dimethyl Trisulfide, CNDO with d functions using l402
#p cndo test force use=l402
Test0735: HPC job of the full path for HCN --> HNC using L123
#p hf/sto-3g irc(calcfc) use=l123 test
Test0736: 3t-16t-258t ONIOM, 3-layer with QuadMac
#p opt=quadmac test oniom(b3lyp/6-311g(d,p):pm6:uff) geom=connectivity
Test0737: H2CO, AM1 and PCM with smoothing
#p int=am1 test scf(tight) force scrf(read)
Test0738: Methane PCM with quantum repulsion and disperson
#p uhf/d95++** scrf=(iefpcm,read,solvent=water) test
Test0739: ZINDO+IEFPCM, equil. solv., iterative
#p zindo(eqsolv) scrf(read) geom(modela) test
Test0740: Ethylene EHT-SC
#p ehtsc=chk test scf=tight geom=check
Test0741: h2co->h2+co
#p cas(4,4)/6-31g(d,p) test
Test0742: TS HCN, CNH, anharm readfc
#p HF/6-31G(d) geom=checkpoint freq=(readfc,temp=200,anharm,readanharm) test
Test0743: Not Exist!
Test0744: Butane AMBER, frozen MM and QM atoms, mechanical embedding
#p oniom(hf:amber) geom=connectivity test opt=tight freq
Test0745: Butane AMBER, frozen MM and QM atoms, electronic embedding
#p oniom(hf:amber)=embed geom=check guess=read test opt=(tight,calcfc) freq nosymm
Test0746: Butane AMBER, frozen MM and QM atoms, mechanical embedding
#p oniom(hf:amber) geom=connectivity test opt=tight freq
Test0747: Butane AMBER, frozen MM and QM atoms, electronic embedding
#p oniom(hf:amber)=embed geom=connectivity test opt=tight freq
Test0748: BMK closed shell opt+freq test
#p bmk 6-311G(d,p) opt(tight) int(grid=ultrafine) freq test
Test0749: BMK open shell opt+freq test
#p bmk 6-311G(d,p) opt(tight) int(grid=ultrafine) freq test
Test0750: IRC test
#p irc=(maxpoints=45,calcfc,recalcfc(pred=10)) hf/3-21g* scrf=(solvent=water,dipole,a0=4.00) test
Test0751: L124 iterations, gaussian charges / new self factor. First iteration in solution.
#p pbe1pbe/6-31G(d) test nosymm scrf(self,skipvac,check) geom(check) scf(tight)
Test0752: Maximum non-equilibrium solvation by external iterations.
#p pbe1pbe/6-31G(d) td(nstates=1,root=1) test nosymm scrf=(self,skipvac,read) density(all)
Test0753: Maximum non-equilibrium solvation by external iterations.
#p pbe1pbe/6-31G(d) td(triplet,nstates=1,root=1) test nosymm scrf=(self,skipvac,read) density(all)
Test0754: Maximum non-equilibrium solvation by external iterations.
#p pbe1pbe/6-31G(d) td(nstates=1,root=1) test nosymm scrf=(self,skipvac,read) density(all)
Test0755: hof+ geometry optimization and freq, OHSE2PBE
#p OHSE2PBE/6-31G* Opt freq test int=ultrafine geom=modela
Test0756: hof+ geometry optimization and freq, pbeh1pbe
#p pbeh1pbe/6-31G* Opt freq test int=ultrafine geom=modela test
Test0757: S-mo OR via SOS, with DQ terms, translated
#p rhf/sto-3g test td(full,singlet,sos) nosymm
Test0759: S-propylene oxide rhf/sto-3g//pederson_geom velocity OR (via TestUx)
#p rhf/sto-3g test nmr=igaim IOp(10/46=3) cphf=(conver=10,rdfreq)
Test0760: S-propylene oxide uhf/sto-3g//pederson_geom velocity OR (del only)
#p uhf/sto-3g test nmr=igaim IOp(10/46=5) cphf=(conver=10,rdfreq)
Test0761: S-propylene oxide b3lyp/6-31G*//pederson_geom velocity OR (via TestUx)
#p b3lyp/6-31G* test nmr=igaim IOp(10/46=3) cphf=(sg1,conver=10,rdfreq)
Test0762: S-propylene oxide rhf/6-31++G//pederson_geom Pedersen gets: [a](633)=-13.0, [a](589.3)=-14.8, [a](355)=-31.1
#p rhf/aug-cc-pVDZ test nmr=igaim IOp(10/46=6) cphf=(conver=10,rdfreq)
Test0763: CH3O-, PCM(iter)/RHF, GIAO shielding constants.
#p hf 6-31G(d) scrf(read) nmr(giao) test geom(modela)
Test0764: CH3*, PCM(iter)/RHF, GIAO shielding constants.
#p hf 6-31G(d) scrf(read) nmr(giao) test geom(modela)
Test0765: CH3O-, PCM(iter)/MP2(full), GIAO shielding constants.
#p mp2(full) 6-31G(d) scrf(read) nmr(giao) test geom(modela)
Test0766: CH3*, PCM(iter)/MP2(full), GIAO shielding constants.
#p ump2(full) 6-31G(d) scrf(read) nmr(giao) test geom(modela)
Test0767: HCl2 ADMP+QM dynamics test
#p admp=(maxpoints=1,emass=1000) b3lyp/6-31g
Test0768: HCl2 ADMP+QM dynamics test
#p admp=(maxpoints=1,emass=1000) b3lyp/6-31g
Test0770: TATB ohse2PBE TD, open-shell
#P ohse2pbe/6-31G** 5d test td=nstates=6 geom=check guess=read
Test0771: CN radical W1U
#p w1u=(saveamp,readamp) geom=modela test
Test0772: MMVB (MM2VB) (macro-) optimisation of the S1/S0 conical intersection of calculation the dihydrophenanthrene species.
#p amber=(chkparameters,lastequiv) test nosymm geom=check
Test0773: MMVB (MM2VB) BOMD trajectory for the S1 state of azulene allowing for surface hop. Hessian is read for the first step but never calculated
#p amber=(softonly,lastequiv) test nosymm
Test0774: HgO with ECP spin-orbit
#p ghf/gen pseudo=read 5d 7F freq=numer polar scf=novaracc test
Test0775: ONIOM Frequencies excluding frozen atoms, printing normal mode components over non-frozen atoms only, nosymm
#p ONIOM(hf/sto-3g:uff) freq test geom=check nosymm
Test0776: ONIOM(MO:MM) frequencies doing only 5 lowest normal modes, symmetry
#p ONIOM(HF/3-21G:UFF) Freq=(NFreq=5,noraman) Geom=check test
Test0777: Zeolite ONIOM frequencies printing normal modes with only non-frozen atoms.
#p oniom(hf/3-21g:uff) freq test
Test0778: Zeolite ONIOM frequencies doing only 2 lowest modes
#p ONIOM(HF/3-21G:UFF) NoSymm Freq=(NFreq=2,noraman) Geom=Connect test
Test0779: Fenchone frequencies and Raman Activities with tHCTHhyb
#p thcthhyb/6-31g* 5d freq=raman test int=ultrafine cphf=finegrid
Test0780: Fe2S2 cluster with phenylthiolates. Molecules ordered according to drawing saved going in clockwise manner.
#P UBP86/6-311G*/auto test guess=read scf=(tight,novaracc) stable=(opt,qconly) geom=allcheck
Test0781: Fe2S2 cluster with phenylthiolates. Molecules ordered according to drawing saved going in clockwise manner.
#P UBP86/6-311G*/auto test guess=read scf=(tight,novaracc) stable=(opt,qconly) geom=allcheck
Test0782: Formaldehyde cation CAM-B3LYP 1st excited state force
#p cam-b3lyp/6-31+G(d) 5d td(fc,nstates=2,root=1) force
Test0783: Formaldehyde cation lc-blyp 1st excited state force
#p lc-blyp/6-31+G(d) 5d td(full,nstates=2,root=1) force
Test0784: QM:MM IRC with EE
#p test oniom(pm6:uff=qeq)=embed irc(calcfc,maxpoints=15)
Test0785: Formaldehyde cation hseh1pbe 1st excited state force
#p hseh1pbe/6-31+G(d) 5d td(full,nstates=2,root=1)
Test0786: Formaldehyde cation B3LYP 1st excited state force
#p b3lyp/6-31+G(d) 5d td(full,nstates=2,root=1) force
Test0787: ethanol (title)
#p HF/6-31G* scrf=ivcpcm NOSYMM opt test
Test0788: Neopentane
#p oniom(b3lyp/6-311g**:blyp/6-31g*)=compress freq=raman test 5d cphf=rdfreq
Test0789: ONIOM with added centers test
#p oniom(b3lyp:hf:amber)=scale=20 test opt iop(1/52=1212013)
Test0790: AM1+PCM, iefpcm, iterative
#p am1 force scrf(read) geom(modela) test
Test0791: Neopentane with electronic embedding, nocompression and no symmetry
#p oniom(hf:uff)=(scale=5,nocompress) freq=raman test geom=check guess=read nosymm
Test0792: Ala(25) ONIOM with electronic embedding, frequencies.
#p freq=(vcd,raman) oniom(b3lyp/6-31g(d):amber)=embed test 5d geom=check guess=read
Test0793: Not Exist!
Test0794: Not Exist!
Test0795: CPCM CF gradient test with external EF.
#p hf/6-31g* 5d force geom(modela) nosymm scrf(cpcm,read) field=Z-100 test
Test0796: CPCM CF frequency test with external EF.
#p hf/6-31g* 5d freq(noraman) geom(modela) nosymm scrf(cpcm,read) field=Z-100 test
Test0797: CPCM CF raman test with external EF.
#p hf/6-31g* 5d freq(raman) geom(modela) nosymm scrf(cpcm,read) field=Z-100 test
Test0798: CPCM CF eqsolv-freq-dep raman test with external EF.
#p hf/6-31g* 5d freq(raman) geom(modela) nosymm scrf(cpcm,read) field=Z-100 test
Test0799: HOF BD opt+freq
#p bd=(full,read)/6-31g* 5d geom=allcheck freq polar test
Test0800: HOO BD opt+freq
#p bd=(full,read)/6-31g* 5d geom=allcheck freq polar test
Test0801: BN sheet optimization, 2 atom unit cell, different orientation
#p pbe1pbe/3-21g force test int=ultrafine
Test0802: BN sheet optimization, 2 atom unit cell, different orientation
#p ohse1pbe/3-21g force test int=ultrafine
Test0803: rLC-wPBE test
#p LC-wPBE/6-311G(df,p) 5d 7f opt(tight) freq(noraman) geom(modela) int(grid=ultrafine) test
Test0804: uLC-wPBE test
#p LC-wPBE/6-311G(df,p) 5d 7f opt(tight) freq(noraman) geom(modela) int(grid=ultrafine) test
Test0805: Frequencies with ONIOM and 3-layer EE
#p ONIOM(RHF/6-31G(d):hf/sto-3g:uff)=scalecharge=5 test freq=noraman 5d iop(1/132=2)
Test0806: Metaxylene Six-membered ring hindered rotor test
#p hf/3-21g opt=tight freq=hindered geom=connectivity test
Test0807: [N5]- Hindered rotor test. Since N5 is completely cyclic, HinRot should
#p tpsstpss/6-311g(d) 5d 7f freq=hindered geom=connectivity test
Test0808: DMSO Tinker MM2: Bond Stretching 8.6664 ( 0.013811)
#p dreiding=softonly geom=connectivity iop33(4=2) test
Test0809: enkephalin Tinker Amber98: Bond Stretching 6.6889 ( 0.010659)
#p dreiding=softonly iop33(4=2) test
Test0810: enkephalin Tinker OPLSAA: Bond Stretching 6.1598 ( 0.0098163)
#p dreiding=softonly iop33(4=2) test
Test0811: Toluene Tinker MM2: Bond Stretching 48.2971 ( 0.076966)
#p dreiding=softonly geom=connectivity iop33(4=2) test
Test0812: Not Exist!
Test0813: hof, uhf fermi contact derivative test, numerical
#p uhf/6-31g* 5d freq=(numer,four) polar nosymm test geom=modela iop(4/115=100)
Test0814: hof, cuhf fermi contact derivative test, numerical
#p uhf/3-21g complex freq=(numer,four) polar nosymm test geom=modela iop(4/115=100)
Test0815: hof, ghf fermi contact derivative test, numerical
#p ghf/3-21g freq=(numer,four) polar nosymm test geom=modela iop(4/115=100) guess=cards
Test0816: DFT frequencies with fitting and pure functions
#p blyp/6-31G(df)/auto 5d 7f freq fmm test geom(modela)
Test0817: formaldehyde radical anion M05-2x frequencies
#p um052x/6-31G(df,p) 5d 7f test geom=modela freq
Test0818: C(H)NC(CN)C(H) - chain (C-N-C-N- core)
#p ohse1pbe/lp-31g* 5d test int=ultrafine opt=(tight,addredundant)
Test0819: HF 1D periodic frequencies
#p HF/sto-3g freq=numer int(grid=ultrafine) test
Test0820: BN 2d periodic frequencies
#p svwn5/sto-3g int(grid=ultrafine) freq=numer pbc=nrecip=-100 test
Test0821: Si 3d periodic frequencies
#p svwn5/sto-3g Int(Grid=UltraFine) freq=numer pbc=nrecip=-24 test
Test0822: hof, ghf fermi contact derivative test, numerical
#p ghf/3-21g freq=(numer,four) polar nosymm test geom=modela iop(4/115=100)
Test0823: Geometry optimisation of NaCl anion at CCSD with pc-0 with frozen inner core only
#p CCSD=FC1 Opt Gen test
Test0824: ONIOM-ME with integrated Hessian, no micro-iterations, but with linear search.
#p oniom(hf:amber)=nocompress geom=connectivity test
Test0825: Switch from QuadMac to standard micro-iterations
#p oniom(hf:amber)=embed geom=connectivity test opt=(maxcyc=100,calcfc)
Test0826: TS opt with QuadMac, explicit Hessian, and electronic embedding.
Test0827: SCF which breaks symmetry, then goes symmetric again
#P OHSE1PBE 6-311+G Int(Grid=UltraFine) scf=tight test nosymm
Test0828: 2-layer ONIOM ROA
#p freq=roa cphf=rdfreq oniom(b3lyp/6-31g*:blyp/3-21g) test
Test0829: ROA with ONIOM and EE
#p ONIOM(b3lyp/6-31G(d):uff)=scalecharge=5 test freq=roa cphf=rdfreq 5d
Test0830: Water APF+D dimer counterpoise
#p apfd/3-21g counter=2 test int=ultrafine freq geom=allcheck guess=read
Test0831: Water APF+D dimer oniom
#p oniom(mp2/6-31g*:apfd/3-21g) test int=ultrafine freq
Test0832: Closed shell ONIOM(QM:MM)-PCM-X optimization and frequencies -- restart.
#p oniom(b3lyp/6-31G(d):uff) scrf(oniompcm=X,check) 5d 7f test
Test0833: Closed shell ONIOM(QM:MM)-PCM-X optimization and frequencies with EE -- restart.
#p oniom(b3lyp/6-31G(d):uff)=(embed,scale=5) scrf(oniompcm=X,check) 5d 7f test
Test0834: Open shell ONIOM(QM:MM)-PCM-X optimization and frequencies -- restart.
#p oniom(b3lyp/6-31G(d):uff) scrf(oniompcm=X,check) 5d 7f test
Test0835: Open shell ONIOM(QM:MM)-PCM-X optimization and frequencies with EE -- restart.
#p oniom(b3lyp/6-31G(d):uff)=(embed,scale=5) scrf(oniompcm=X,check) 5d 7f test
Test0836: Closed shell ONIOM(QM:QM)-PCM-X optimization and frequencies -- restart.
#p oniom(mp2(full)/6-31G(d):blyp/3-21G/auto) scrf(oniompcm=X,check) 5d 7f test
Test0837: Open shell ONIOM(QM:QM)-PCM-X optimization and frequencies -- restart.
#p oniom(mp2(full)/6-31G(d):blyp/3-21G/auto) scrf(oniompcm=X,check) 5d 7f test
Test0838: Closed shell ONIOM(QM:SE)-PCM-X optimization -- restart.
#p oniom(b3lyp/6-31G(d):am1) scrf(oniompcm=X,check) 5d 7f test
Test0839: Closed shell ONIOM(SE:MM)-PCM-X optimization -- restart.
#p oniom(am1:uff) scrf(oniompcm=X,check) 5d 7f test
Test0840: Closed shell ONIOM(QM:QM:MM)-PCM-X optimization and frequencies -- restart.
#p oniom(mp2(full)/6-31G(d):blyp/3-21G/auto:uff) scrf(oniompcm=X,check) 5d 7f test
Test0841: Closed shell ONIOM(QM:QM:MM)-PCM-X optimization and frequencies with EE -- restart.
#p oniom(mp2(full)/6-31G(d):blyp/3-21G/auto:uff)=(embed,scale=5) scrf(oniompcm=X,check) 5d 7f test
Test0842: Open shell ONIOM(QM:QM:MM)-PCM-X optimization and frequencies -- restart.
#p oniom(mp2(full)/6-31G(d):blyp/3-21G/auto:uff) scrf(oniompcm=X,check) 5d 7f test
Test0843: Open shell ONIOM(QM:QM:MM)-PCM-X optimization and frequencies with EE -- restart.
#p oniom(mp2(full)/6-31G(d):blyp/3-21G/auto:uff)=(embed,scale=5) scrf(check) 5d 7f test
Test0844: Closed shell ONIOM(QM:SE:MM)-PCM-X optimization -- restart.
#p oniom(b3lyp/6-31G(d):am1:uff) scrf(oniompcm=X,check) 5d 7f test
Test0845: ch2nh2 freq=vcd, reading frequencies
#p uhf/6-31g(df,p) test freq=(roa,vcd) 5d 7f cphf=rdfreq geom=allcheck guess=read
Test0846: Not Exist!
Test0847: Not Exist!
Test0848: mo rhf/6-31G(df,p) 5d 7f anal roa (2nd order cphf)
#p rhf/6-31G(df,p) 5d 7f test freq=(roa) cphf=(rdfreq,conver=10,nostatic,grid=ultrafine)
Test0849: mo uhf/6-31G(df,p) 5d 7f anal roa (2nd order cphf)
#p uhf/6-31G(df,p) 5d 7f test freq=(roa) cphf=(rdfreq,conver=10,nostatic,grid=ultrafine) nosymm
Test0850: mo rhf/6-31G(df,p) 5d 7f anal roa (2nd order cphf)
#p rhf/6-31G(df,p) 5d 7f test freq=(roa) cphf=(rdfreq,conver=10,nostatic,grid=ultrafine)
Test0851: mo ub3lyp/6-31G(df,p) 5d 7f anal roa (intermediate interchange)
#p ub3lyp/6-31G(df,p) 5d 7f test freq=(roa) cphf=(rdfreq,conver=10,nostatic,grid=ultrafine) nosymm
Test0852: B2PLYP: fc, semidirect LiaAO=.False.
#p iop(9/8=200) b2plyp=semidirect/6-31G(d) 5d 7f test force density=current int=ultrafine geom=modela
Test0853: B2PLYP: fc, semidirect LiaAO=.False.
#p iop(9/8=200) b2plyp=(semidirect,full)/6-31G(d) 5d 7f test force density=current int=ultrafine geom=modela
Test0854: B2PLYP: fc, semidirect LiaAO=.False.
#p iop(9/8=200) b2plyp=semidirect/6-31G(d) 5d 7f test force density=current int=ultrafine geom=modela
Test0855: B2PLYP: fc, semidirect LiaAO=.False.
#p iop(9/8=200) b2plyp=(semidirect,full)/6-31G(d) 5d 7f test force density=current int=ultrafine geom=modela
Test0856: Ar2 APF+D single point large basis and grid with counterpoise
#p apfd/aug-cc-pvqz scf=(tight,novaracc) int=grid=399974 test counter=2 geom=check guess=read
Test0857: ONIOM frequencies sorting normal modes showing only those on small and middle system
#p freq=(middle,readfc) oniom(hf/3-21g:hf/sto-3g:uff) geom=check test
Test0858: QEq which has to fix charges.
#p UFF=QEq Freq test
Test0859: water EOM-CCSD
#p eomccsd(full,ncis=20,nstate=10,lrtrans)/sto-3g units=bohr test
Test0860: NO2 EOM/CCSD/6-311++G**
#p eomccsd=ncis=10/6-311++g(d,p) test
Test0861: NO2 EOM/CCSD/6-311++G** with LR transition densities
#p eomccsd=(ncis=10,lrtrans)/6-311++g(d,p) test
Test0862: Ac(Ala)9NH frequencies, no incore
#p pm6 test freq scf=noincore geom=check
Test0863: (H2PCH2CH2PH2)PdCl2(CH3)2 PM6 frequencies
#p pm6 test freq
Test0864: Coupled Monohydride on the Si9 cluster model of Si(100), Anharmonic frequencies
#p hf/sto-3g opt freq=(anharm,vibrot) test
Test0865: Not Exist!
Test0866: Not Exist!
Test0867: Numerical frequencies Coupled Monohydride on the Si9 cluster model of Si(100).
#p hf/sto-3g* freq=(numer,four) polar test scf=conver=10 int=acc2e=12
Test0868: CIS Numerical frequencies Coupled Monohydride on the Si9 cluster model of Si(100).
#p CIS/sto-3g* freq=(numer,four) polar test scf=conver=10 int=acc2e=12
Test0869: Numerical frequencies Coupled Monohydride on the Si9 cluster model of Si(100).
#p mp2/sto-3g* freq=(numer,four) polar test scf=conver=10 int=acc2e=12
Test0871: Ac(Ala)9NH frequencies, no incore
#p pm6 test freq scf=noincore geom=check guess=read
Test0872: Ala3 DFTB frequencies
#p dftba test opt freq
Test0873: Ala3+ DFTB frequencies
#p dftba test opt freq scf=xqc
Test0874: Fe2(CO)8 DFTB frequencies
#p dftba=chk test freq geom=check guess=read
Test0875: Ac(Ala)9NH PM6+IEFPCM freq
#p pm6 freq test scrf=solvent=cyclohexane geom=check guess=read
Test0876: cocl6 PM6+IEFPCM
#p pm6 opt=(z-matrix,tight,readfc) freq test scrf=(solvent=acetonitrile)
Test0877: water EOM-CCSD, 6 states
#p eomccsd(nstate=6,lrtrans,readamp)/6-31g** 5d units=bohr test geom=check guess=read
Test0878: water EOM-CCSD, 6 states singlets and triplets
#p eomccsd(nstate=6,50-50,newcis,lrtrans,readamp)/6-31g** 5d units=bohr test geom=check guess=read
Test0879: water EOM-CCSD, 6 states
#p eomccsd(nstate=6,lrtrans,readamp)/6-31g** 5d units=bohr test geom=check guess=read
Test0880: h2co ccsd reading amplitudes full to frozen core
#p rccsd=(readamp)/6-31g** test geom=check guess=read
Test0881: h2co ccsd reading amplitudes full to frozen core
#p uccsd=(readamp)/6-31g** test geom=check guess=read
Test0882: h2co ccsd reading amplitudes full to frozen core
#p roccsd=(readamp)/6-31g** test geom=check guess=read
Test0883: CN radical W1RO
#p w1ro=(saveamp,readamp) geom=modela test
Test0884: CN radical W1BD
#p w1bd geom=modela test use=l916
Test0885: 2-layer ONIOM optimization with permuted atoms
#p freq=numer polar oniom(b2plyp/6-31g*:b3lyp/3-21g) test geom=allcheck guess=read int=ultrafine
Test0886: Not Exist!
Test0887: M06l TD-DFT optimization of 1st excited state.
#p td(nstates=4,root=1) m06l/6-311G(d,p) opt geom(check) guess(check) test
Test0888: M06l TD-DFT optimization of 1st excited state.
#p td(nstates=4,root=1) m06l/6-311G(d,p) opt geom(check) guess(check) test
Test0889: PCM in tio-phenol as generic solvent (modifying generic phenol) with custom non-electrostatic parameters.
#p hf/6-31G(d) 5d scrf(modify) geom(modela) opt freq test
Test0890: Formaldehyde 1st excited state in solution using self-consistent reaction field. Excitation energy = 3.9209 eV.
#p b3lyp/6-311G(d,p) td(nstates=1,root=1,eqsolv) density(current)
Test0891: Ac(Ala)9NH gas-phase freq, stopping in mid-CPHF.
#p pm6 freq test iop(10/73=-6)
Test0893: Ac(Ala)9NH gas-phase freq, stopping in mid-CPHF.
#p pm6 freq test iop(10/73=-6)
Test0895: Ala3+ b3lyp freq=roa, stop in first cphf
#p ub3lyp/6-31g* 5d test freq=roa cphf=rdfreq iop(10/73=-5)
Test0898: HCN rearrangment, reading coordinates to report, also recovering normal modes from chk
#p test pm6 irc(maxpoints=5,rcfc,report=read)
Test0899: HCN rearrangment using EulerPC and reporting internal coordinates, forward only.
#p test pm6 irc(forward,maxpoints=5,eulerpc,calcfc,report,recorr=always)
Test0900: HCN rearrangment, EulerPC, reporting internal coordinates, reverse only.
#p test pm6 irc(reverse,maxpoints=5,eulerpc,calcfc,report,recorr=always)
Test0902: Adenine photoionization
#P Freq=(ReadFC,FC,ReadFCHT,VibRot) Geom=Check NoSymm
Test0903: wB97XD TD-DFT optimization of 1st excited state.
#p td(nstates=4,root=1) wB97XD/6-311G(d,p) opt geom(check) guess(check) test
Test0904: wB97XD TD-DFT optimization of 1st excited state.
#p td(nstates=3,root=1) wB97XD/6-311G(d,p) opt geom(check) guess(check) test
Test0905: SMD test C in fluorobenzene: DeltaG-S(liq) = -58.147 kcal/mol.
#p hf/sto-3g nosymm scf(tight) scrf(check,solvent=fluorobenzene) test
Test0906: Closed-shell SMD optimization and frequencies in water
#p b3lyp/6-31(d) geom(check) guess(check) opt(readfc) freq scrf(smd,solvent=water) test
Test0907: Open-shell SMD optimization and frequencies in water
#p b3lyp/6-31(d) geom(check) guess(check) opt(readfc) freq scrf(smd,solvent=water) test
Test0908: Formaldehyde relaxed scan
#p opt=modredundant freq hf/3-21g geom=connectivity test
Test0909: water EOM-CCSD, 6 states singlets and triplets
#p eomccsd(nstate=6,50-50,newcis,lrtrans,readamp)/6-31g** 5d test geom=check guess=read
Test0910: h2co ccsd reading amplitudes full to frozen core
#p eomccsd=(readamp,lrtrans)/6-31g** test geom=check guess=read
Test0911: h2co ccsd reading amplitudes full to frozen core
#p eomccsd=(readamp,lrtrans,singlet,triplet)/6-31g** test geom=check guess=read
Test0912: h2co ccsd reading amplitudes full to frozen core
#p eomccsd=(readamp,lrtrans)/6-31g** test geom=check guess=read
Test0913: Closed shell ONIOM-SMD-X frequencies
#p oniom(mp2/3-21g:pm6) scrf=smd test freq geom=check guess=read
Test0914: Closed shell ONIOM-SMD-X frequencies
#p oniom(mp2/3-21g:hf/sto-3g) scrf=smd test freq geom=check guess=read
Test0915: Closed shell ONIOM-SMD-X frequencies
#p oniom(pm6:uff) scrf=smd test freq geom=check guess=read
Test0916: Closed shell ONIOM-SMD-X frequencies
#p oniom(hf/3-21g:uff)=embed scrf=smd test freq geom=check guess=read
Test0917: Closed-shell SMD optimization and frequencies in water
#p b3lyp/6-31(d) geom(check) guess(check) opt(readfc) freq scrf(smd,solvent=water) test
Test0918: Open-shell SMD optimization and frequencies in water
#p b3lyp/6-31(d) geom(check) guess(check) opt(calcfc) freq scrf(smd,solvent=water) test
Test0919: Closed shell ONIOM-SMD-X frequencies
#p oniom(hf/sto-3g:uff) scrf=smd test freq=noraman geom=check guess=read
Test0920: EOM with some empty spin-spaces
#p eomccsd(nstate=10,lrtrans,full)/sto-3g geom=modela test
Test0921: Direct SAC-CI SD-R LevelThree calculation of optically-allowed singlet excited states of Free-Base Porphin using Huzinaga basis
# SAC-CI(Singlet=(NState=(0,0,0,0,0,4,4,1)),
Test0922: Direc SAC geometry optimization of the ground state of HCHO. Initial geometry is the experimental one (C2v).
# SAC-CI(SACOnly,TargetState=(SpinState=Singlet,Symmetry=1,Root=0)
Test0923: Direct SAC-CI SD-R calculations for singlet, triplet, and cation and anion doublet states of pyrrole.
# SAC-CI( Singlet=(NState=(2,1,1,1))
Test0924: Frequency of the ground state of HCF
#SAC-CI(SACOnly,
Test0925: Rotatory strengths of R-methyloxirane. The basis functions employed were cc-pVTZ sets plus double Rydberg functions for the C, O, and H atoms of
# SAC-CI(Singlet=(NState=(9),EThreR2=1.0D-6),
Test0926: Ac(Ala)9NH CIS triplet forces, no incore
#p pm6 cis=(noincore,triplet) test geom=check guess=read force
Test0927: (H2PCH2CH2PH2)PdCl2(CH3)2 PM6 CIS forces, no incore
#p pm6 cis=noincore test force geom=check guess=read
Test0928: Not Exist!
Test0929: 2-layer ONIOM ROA, numerical
#p freq=(nnroa,four) cphf=(rdfreq,nostatic) oniom(b3lyp/6-31g*:blyp/3-21g) test
Test0930: ROA with ONIOM and EE
#p ONIOM(b3lyp/6-31G(d):uff)=scalecharge=5 test freq=(nnroa,four) cphf=(rdfreq,nostatic) 5d
Test0931: Methyl oxirane cation ROA with pvdz tensor derivatives
#p b3lyp/aug-cc-pvdz polar=roa geom=check guess=read test
Test0932: 2-layer ONIOM ROA, tensor derivatives w/ larger basis
#p polar=roa cphf=rdfreq oniom(b3lyp/aug-cc-pvdz:blyp/6-31+g*) test geom=check guess=read
Test0933: ROA with ONIOM and EE, tensor derivatives with larger basis
#p ONIOM(b3lyp/aug-cc-pvdz:uff)=scalecharge=5 test polar=roa cphf=rdfreq 5d geom=check guess=read
Test0934: Methyloxirane 2nd hyperpolarizabilities, recovering from chk file
#p rearchive test
Test0935: Formamide hf/6-311G**//hf/6-311G** SCVS
#p opt=tight hf/6-311g** int=readb extralinks=l112 density=current
Test0936: Formamide hf/6-311G**//hf/6-311G** SCVS, no opt
#p opt hf/6-311g** int=readb extralinks=l112 density=current iop(1/7=1000000)
Test0937: Formamide mp2(full)/6-311G**//mp2(full)/6-311G** SCVS
#p opt=tight mp2(full)/6-311g** extralinks=l112 density=current int=readb
Test0938: Formamide mp2(full)/6-311G**//mp2(full)/6-311G** SCVS, no opt
#p opt mp2(full)/6-311g** extralinks=l112 density=current int=readb iop(1/7=1000000)
Test0939: methylene 1-a1 6x6 CAS SCVS
#p cas(6,6)/6-31g(d,p) 5d 7f test opt=tight int=readb extralink=l112
Test0940: Ethanol HLY charge fitting, Gaussian atomic densities
#P B3Lyp/6-31G* Scf=Tight Pop=hlygat test
Test0941: Switch from QuadMac to standard micro-iterations
#p oniom(hf:amber)=(embed,hlygat) geom=connectivity test opt=(maxcyc=100,calcfc)
Test0942: feo+ guess=only printing biorth orbitals from previous step
#p hf/6-311+g* test scf=novaracc geom=check guess=(read,only) pop=full
Test0943: Not Exist!
Test0944: C(H)NC(CN)C(H) - chain (C-N-C-N- core), triplet
#p hseh1pbe/lp-31g* 5d test int=ultrafine opt=addredundant
Test0945: H2CO SCVS HF/3-21G//HF/3-21G; virial converges before opt
#p opt=tight hf/3-21g geom=connectivity Extralinks=l112 Int=ReadB test
Test0946: SeH2 with large, uncontracted basis set.
#p rhf/gen test
Test0947: 2-step ROA with PCM, one frequency
#p ub3lyp/6-311G* 5d test polar=roa scrf=solvent=acetonitrile geom=check guess=read
Test0948: 2-layer ONIOM optimization stopped in the middle
#p opt=(nomicro,restart) oniom(hf:uff=qeq) test
Test0949: 2-layer ONIOM optimization stopped in the middle
#p opt=restart oniom(hf:uff=qeq) test
Test0950: FeS2 W1U
#p w1u test
Test0951: ZRH4: B3LYP/SDD DFT-D3.
#p b3lyp/sdd empiricaldispersion=gd3 units=au test
Test0952: TM freq with DFT-D3.
#p b97d3/lanl2mb freq int=ultrafine test
Test0953: Diethylether B2PLYPD3
#p b2plypd3/3-21g geom=modela test
Test0954: Not Exist!
Test0955: Not Exist!
Test0956: fmeoh TPSS
#p revtpssrevtpss/6-31g* opt=(tight,calcfc) freq geom=(modela,print) int=ultrafine test
Test0957: Not Exist!
Test0958: Not Exist!
Test0959: Not Exist!
Test0960: Not Exist!
Test0961: Not Exist!
Test0962: Not Exist!
Test0963: Formaldehyde write of antechamber file
#p mp2/6-31g* density=current pop=mk iop(6/50=1)
Test0964: IRC job on HCN --> HNC with URVA input file writing turned on.
#p test pm6 irc(calcall,hpc,recorr=never,maxpoints=5,forward)
Test0965: Direct SAC-CI SD-R V calculation of N1s ionized states of N2 with cc-pVTZ basis. Active space is full (FullActive). Core ionizations from N1s sigma_g and sigma_u
#SAC-CI(CationDoublets=(NState=(1,0,0,0,0,1,0,0)),Direct,
Test0966: Direct SAC-CI SD-R V calculation of O1s excited state of CO. O1s orbital is specified with CorePrWindow=(1,1).
# SAC-CI(Singlets=(NState=(0,0,1,0)),Direct,
Test0967: O(NPr)2 MP2 frequencies, with FMM
#p mp2=semidirect/chkbas freq test geom=check guess=read fmm
Test0968: O(NPr)2 UMP2 frequencies, with FMM
#p UMP2=semidirect/chkbas freq test geom=check guess=read fmm
Test0969: O(NPr)2 B2PLYP frequencies, with FMM
#p B2PLYP=semidirect/chkbas freq test geom=check guess=read fmm int=ultrafine
Test0970: O(NPr)2 UB2PLYP frequencies, with FMM
#p UB2PLYP=semidirect/chkbas freq test geom=check guess=read fmm int=ultrafine
Test0971: Messy dimer with ONIOM; frequencies with EE, symmetry, open-shell, and frozen atoms
#p oniom(hf:UFF)=embed polar=roa test geom=check guess=read
Test0972: LRCC fd polar
#p ccsd(conver=9,maxcycle=10000)/3-21g test nosymm iop(1/83=21,9/122=3)
Test0973: LRCC fd polar
#p ccsd(conver=9,maxcycle=10000)/3-21g test nosymm iop(1/83=21,9/122=3)
Test0974: LRCC fd polar
#p ccsd(full,saveamp,readamp)/aug-cc-pvdz test geom=check symm=com iop(1/83=21,9/122=3)
Test0975: LRCC fd polar
#p ccsd/cc-pvdz test iop(9/122=1) extralinks=l308 units=bohr
Test0976: 1D PBC dipole
#p test pbepbe/6-311G scf=(tight) nosymm int(grid=ultrafine)
Test0977: 3D PBC dipole test
#p test lsda/sto-3g pbc=nkpoint=-20
Test0978: AICD calculation over pi orbitals
#p b3lyp/6-31g* symm=loose nmr=csgt test iop(10/93=2)
Test0979: NBO analysis with f functions
#p b3pw91/6-311+g(3df,2p) test pop=nboread
Test0980: Vibrational Non-Equilibrium in Solution w/ Cavity-Field.
#p b3lyp/6-21g* 5d scrf=(read,solvent=ch3cn) freq nosymm test
Test0981: Not Exist!
Test0982: Not Exist!
Test0983: Not Exist!
Test0984: Not Exist!
Test0985: MOs from cards, skipping adjust, should fail mocheck
#p test nosymm hf/sto-3g 6D guess=(noorthog,mocheck,cards) scf=novaracc
Test0986: Not Exist!
Test0987: Not Exist!
Test0988: Not Exist!
Test0989: Not Exist!
Test0990: Not Exist!
Test0991: Not Exist!
Test0992: Not Exist!
Test0993: Not Exist!
Test0994: SCF=YQC, not converging in L502
#p blyp/3-21g/auto scf=(yqc,maxconven=3) test geom=modela
Test0995: Very tight TS optimization.
#p test pm6 geom=allcheck nosymm
Test0996: Methylamine, using NBO6 external interface
#p chkbas geom=allcheck guess=(read,only) density=check test
Test0997: Not Exist!
Test0998: ADMP+ONIOM+PCM+Confining potential
#p oniom(b3lyp/6-31g(d,p):amber)=(embedcharge)
Test0999: BOMD+ONIOM+PCM+Confining potential
#p oniom(hf/sto-3g:amber)=(embedcharge) bomd(maxpoints=20,gradonly)
Test1000: Not Exist!
Test1001: Acetone in water
#p M062X/6-311+G(2df,2p) pop=cm5 scrf=smd test
Test1002: hof hf force with pair potential
#p rmp2/sto-3g geom=allcheck guess=read freq test
Test1003: Li(CH2)4O(CH2)4F: fmm, sepk
#p hf/3-21g nosymm geom(check) guess(check) force int(sepk) fmm test
Test1004: Li(CH2)4O(CH2)4F: fmm, sepk
#p mp2/3-21g nosymm geom(check) guess(check) force int(sepk) fmm test
Test1005: Li(CH2)4O(CH2)4F: fmm
#p hseh1pbe/3-21g nosymm geom(check) guess(check) force fmm test
Test1006: H2 chain (5 molecules in unit cell): hf no-boxbox-screening
#p hf/3-21g nosymm geom(check) guess(check) force fmm(noboxbox) test
Test1007: Li(CH2)4O(CH2)4F: polar=roa fmm, sepk
#p hf/6-31g* nosymm geom(check) guess(check) polar=roa int=sepk fmm test
Test1008: Li(CH2)4O(CH2)4F: polar=roa fmm
#p hseh1pbe/6-31g* nosymm geom(check) guess(check) polar=roa fmm test
Test1009: ONIOM with GenECP
#p oniom(hf/genecp:pm6) test
Test1010: Closed-shell SOGGA11 excited state force
#p sogga11 6-31+G(d) td(nstates=4) force test geom(check) guess(check)
Test1011: Closed-shell SOGGA11X excited state force
#p sogga11x 6-31+G(d) td(nstates=4) force test geom(check) guess(check)
Test1012: Closed-shell M11 excited state force
#p m11 6-31+G(d) td(nstates=4) force test geom(check) guess(check)
Test1013: Closed-shell M11-L excited state force
#p m11l 6-31+G(d) td(nstates=4) force test geom(check) guess(check)
Test1014: Closed-shell N12 excited state force
#p n12 6-31+G(d) td(nstates=4) force test geom(check) guess(check)
Test1015: Closed-shell MN12-L excited state force
#p mn12l 6-31+G(d) td(nstates=4) force test geom(check) guess(check)
Test1016: Closed-shell N12-SX excited state force
#p n12sx 6-31+G(d) td(nstates=4) force test geom(check) guess(check)
Test1017: Closed-shell MN12-SX excited state force
#p mn12sx 6-31+G(d) td(nstates=4) force test geom(check) guess(check)
Test1018: Open-shell SOGGA11 excited state force
#p sogga11 6-31+G(d) td(nstates=3) force test geom(check) guess(check)
Test1019: Open-shell SOGGA11X excited state force
#p sogga11x 6-31+G(d) td(nstates=3) force test geom(check) guess(check)
Test1020: Open-shell M11 excited state force
#p m11 6-31+G(d) td(nstates=3) force test geom(check) guess(check)
Test1021: Open-shell M11-L excited state force
#p m11l 6-31+G(d) td(nstates=3) force test geom(check) guess(check)
Test1022: Open-shell N12 excited state force
#p n12 6-31+G(d) td(nstates=3) force test geom(check) guess(check)
Test1023: Open-shell MN12-L excited state force
#p mn12l 6-31+G(d) td(nstates=3) force test geom(check) guess(check)
Test1024: Open-shell N12-SX excited state force
#p n12sx 6-31+G(d) td(nstates=3) force test geom(check) guess(check)
Test1025: Open-shell MN12-SX excited state force
#p mn12sx 6-31+G(d) td(nstates=3) force test geom(check) guess(check)
Test1026: Closed-shell BRxBRc excited state force
#p BRxBRc/6-31+G(d) td(nstates=4) force test geom(check) guess(check)
Test1027: Open-shell BRxBRc excited state force
#p BRxBRc/6-31+G(d) td(nstates=3) force test geom(check) guess(check)
Test1028: Not Exist!
Test1029: Not Exist!
Test1030: Not Exist!
Test1031: Not Exist!
Test1032: Not Exist!
Test1033: Tetrafluorobenzene anharmonic ROA
#p rhf/6-31g* 5d freq=(roa,four,anharm) test scf=conver=10 cphf=conver=10 int=acc2e=12
Test1034: ESP properties with potential optimization and charge fitting
#p hf/sto-3g prop=(read,efg,opt) pop=mk scf=tight test
Test1035: Formaldehyde triplet tda
#p apfd/6-31g* tda=(noincore,root=2) force geom=modela
Test1036: Ac(Ala)3NH freq
#p b3lyp/sto-3g empiricaldispersion=gd3bj scf=novaracc freq test geom=check guess=read
Test1037: Ac(Ala)3NH freq
#p pm6d3 scf=novaracc freq test geom=check guess=read
Test1038: QST with modred to freeze atoms, inconsistently Reactants
#p opt=(qst2,tight,modred) nosymm test
Test1039: Not Exist!
Test1040: Not Exist!
Test1041: Not Exist!
Test1042: Not Exist!
Test1043: CH2F2 Raman intensities, dynamic, fitting
#p blyp/6-31g(df,p)/pauto 5d 7f test freq=raman int=ultrafine test geom=modela cphf=rdfreq
Test1044: 50-50 part of 50-50 test
#p b3lyp/chkbas 5d 7f td=(50-50,maxdav=1000,nstates=6,conver=6,eqsolv) scrf int=(acc2e=12,grid=ultrafine) geom=check guess=read test
Raw
GetG09Test.py
#! /usr/bin/env python
## A script to extract Job name and keywords in Gaussian Test Files.
import os,sys
# The last test is test1044
for i in range(1045):
try:
with open("test%04i.com" %i) as f:
out=""
job=""
lines=f.readlines()
for j in range(len(lines)):
line=lines[j]
if line[0]=='#':
out=" "+line
continue
if ('Gaussian Test Job' in line):
if lines[j+1].strip()!="":
job="Test%04i: "%i + lines[j+1].strip()
if lines[j+2].strip()!="":
job=job+" "+lines[j+2].strip()
else:
job="Test%04i: "%i + "Unknow Jobs......"
continue
if job.strip():
print job+'\n'+out
else:
job="Test%04i: "%i + "Unknow Jobs............"
except IOError:
print "Test%04i:"%i, "Not Exist!\n"
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