高斯示例文件有没有详细的列表？

muxijiao · 发表于 Post on 2016-6-3 15:21:13

小弟想问高斯的示例文件，就是那个testXXXX.gjf的文件有没有详细的列表对应每个文件是干嘛的么，一个个打开找真的好麻烦，感谢各位大神

muxijiao · 发表于 Post on 2016-6-6 11:04:28

感谢各位大神救命之恩

liyuanhe211 · 发表于 Post on 2016-6-3 23:29:45

This file summarizes the Gaussian test jobs.
The input files all have extension .com. Note how multi-step jobs have
both $ RunGauss lines and --Link1-- lines so as to work on both the VAX
(where the file is the job control stream) and on CTSS/COS/UNIX where the
file is just an input file.
The output files have extensions:
.LOG -- VAX output.
.MFL -- Multiflow Trace output.
Test000: WATER STO-3G//STD WITH ARCHIVING
Test001: SINGLET DELTA DIOXYGEN STO-3G//STO-3G
Test002: DOUBLET METHYL RADICAL RHF/4-31G 502, and 506
Test003: ETHLYENE 3-21G//3-21G SCFDM
Test004: ETHYL RADICAL 6-31G*//6-31G*
Test005: ACETYLENE 6-311G**//6-31G*
Test006: WATER 6-31G* AS GBASIS, STANDARD SCF IN L503
Test007: WATER 6-31G* USING L312 (UNCON)
Test008: WATER 6-31G* USING L310 (GENL2E)
Test009: WATER STO-3G BERNY OPT
Test010: WATER STO-3G FLETCHER-POWELL OPTIMIZATION
Test011: METHANE LP-31G
Test012: AMMONIA MP4SDTQ/6-31G*//HF/6-31G*
Test013: WATER CID/4-31G//HF/6-31G*
Test014: HYDROGEN FLUORIDE CISD/4-31G//HF/6-31G*, correlated populations
Test015: HYDROGEN FLUORIDE CCD/4-31G//HF/6-31G*
Test016: H2CO TS TEST OF MP2 GRADIENTS
Test017: AMMONIA 3-21G//3-21G FREQUENCIES
Test018: BERYLLIUM HYDRIDE TEST OF RHF TO UHF STABILITY
Test019: BERYLLIUM HYDRIDE TEST OF RRHF TO CRHF STABILITY
Test020: BERYLLIUM HYDRIDE TEST OF UHF STABILITY CODE
Test021: TRIPLET-P OXYGEN ATOM CISD GENERAL BASIS
Test022: TRIPLET-P OXYGEN ATOM CCD GENERAL BASIS
Test023: STO-3G OPT=(TS,D2E) H2CO TO H2 + CO
Test024: STO-3G FREQ FORMALDEHYDE (4-CENTER)
Test025: WATER STO-3G GEOM OPT MURTAUGH-SARGENT
Test026: WATER MP2/3-21G FREQ POLAR
Test027: Water rhf/3-21g freq=numer polar=numer
Test028: Water rhf/3-21g freq=anal with archiving
Test029: Water 6-31g* force
Test030: Methylene uhf/6-31g* force
Test031: Water MP4SDQ/3-21G
Test032: Methylene mp4sdq/3-21g
Test033: Water CISD/3-21g
Test034: Methylene cisd/3-21g
Test035: Water MP2/3-21g gradient
Test036: Methylene uhf freq/3-21g
Test037: Methylene ump2/3-21g gradient
Test038: Water CID/3-21g gradient
Test039: Water CISD/3-21g gradient
Test040: Water mp4sdtq/3-21g
Test041: Methylene mp4sdtq/3-21g
Test042: Water hf/sto-3g with geom=check, guess=read and readfc
Test043: CH2 CAS frequencies.
Test044: NBO 3-center bonds test.
Test045: (Not in released G09).
Test046: Water 5D force and freq=numer
Test047: Water 5D force and freq=anal
Test048: MeOH forces
Test049: MeOH MP4SDTQ/6-31g*
Test050: MeOH freq//6-31g*
Test051: Ethyl radical forces/6-31g*
Test052: Ethyl radical freq/6-31g*
Test053: Ethyl radical mp4sdtq/6-31g*
Test054: Ethyl radical mp2/6-31g* gradient
Test055: Water general basis set Prop=(read,opt)
Test056: Methane LP-31G ... creates formula tape file.
Test057: Methane LP-31G* opt
Test058: MeOH QCISD/6-31g* 5d test
Test059: NH3 MP4SDTQ/6-311G(df,p)
Test060: Ethyl radical QCISD/6-31g* 5d test
Test061: Water 3-21g complex force geom=modela
Test062: Water 3-21g complex mp2 geom=modela
Test063: Water 3-21g mp2 use=l903
Test064: Water 3-21g rhf-cid frequencies
Test065: Methylene ump2
Test066: CCL2 triplet mp2/sec**
Test067: H4 D4h uhf scfdm
Test068: H4 D4h MP2 nosymm
Test069: Formaldehyde MP2/D95** fullpop
Test070: Formaldehyde MP2/D95V** minpop
Test071: CCL2 triplet mp2/d95**
Test072: Formaldehyde MP2(RW)/D95**
Test073: Water rhf/6-31g* geom=coord force (same result as 29).
Test074: Water sto-3g, # restart
Test075: Water opt, freq use=o11 out of core (otherwise same as 47)
Test076: RHF SCAN water 3-21g with restart
Test077: MP2 scan methylene 3-21g with restart
Test078: Water mp2 opt=calcfc (same fc as test28, same forces as test26)
Test079: Water HF/3-21g Freq=Cubic
Test080: Water opt, freq (mocphf) same as 47.
Test081: Methylene uhf freq/3-21g (mocphf), same as 36.
Test082: Water HF/3-21G ... same Raman intensities, etc. as 79.
Test083: (Not in released G09).
Test084: (Not in released G09).
Test085: H8 6-31g(df,pd) Oh forces, frequencies.
Test086: (Not in released G09).
Test087: P(Cp)2- RHF DZ + P(d=.5) read in.
Test088: CH2 3-B1 GVB(2/4) Force.
Test089: NBO test of open-shell CHOOSE.
Test090: methylene 6-31g* freq int=direct 3 ways
Test091: Drieding FF test
Test092: solvation test
Test093: H64 and H128 symmetry/many atoms test (RHF/STO-3G)
Test094: Water MP2 Opt=CalcFC
Test095: CH2 Open-Shell Singlet 3-21G
Test096: Water MNDO freq, opt=readfc and opt=mndofc.
Test097: Formaldehyde 6-31G(df,p) force
Test098: Formaldehyde 6-31G(df,p) freq
Test099: F 4- MP4/D95 full alpha spin-space test.
Test100: Water RHF/6-31G* Opt=(FCCards,enonly), then force and freq=enonly
Test101: Ammonia Polar, Polar=Numer, Polar=EnOnly (same as 17)
Test102: Water MP2 Polar, Polar=EnOnly (same as 26)
Test103: CH2 MP3 Polar, with restart
Test104: CH2NH --> CHNH2 LST RHF/STO-3G with restart
Test105: H2 MP4/3-21G
Test106: H2O singlet UMP4SDQ/6-31G for PMP test
Test107: CH4 singlet UMP4SDQ/6-31G for PMP test
Test108: H+C2H4 UMP4 to test PMP
Test109: C2 test of RCCD+ST(CCD)
Test110: C2 test of UCCD+ST(CCD)
Test111: F2 MP2=rw/3-21g Opt=FP
Test112: HOF 5d 7f RQCISD gradient
Test113: HOF 5d 7f UQCISD gradient
Test114: CN ROMP2.
Test115: FOO BLYP/STO-3G Force
Test116: Water 6-31G* 5d solvation test
Test117: Water 6-31G* SCF=QC and forces (same as 029).
Test118: Methylene 6-31G* SCF=QC and forces (same as 030).
Test119: HCN --> HNC RHF/STO-3G TS using EF.
Test120: HCN --> HNC RMP2/3-21G TS using EF.
Test121: Water Bauschlicher basis RQCISD(T).
Test122: Water stretched bonds Bauschlicher basis UQCISD(T).
Test123: RMP4 small memory test, same result as Test049.
Test124: UHF freq small memory test, same result as Test052
Test125: UMP4 small memory test, same result as Test053.
Test126: (Not in released G09).
Test127: (Not in released G09).
Test128: (Not in released G09).
Test129: (Not in released G09).
Test130: SCF=QC and Freq unusual integrals test -- results same as 17.
Test131: SCF=QC and Freq unusual integrals test -- results same as 36.
Test132: Spin projection test.
Test133: IRC test.
Test134: Water 6-31G* 5d opt and freq SCF=Direct -- results same as 47.
Test135: Fe=O+C2H4 STO-3G* various SCF and stability calculations.
Test136: MeOH rmp2/lp-31g opt
Test137: Formaldehyde 5d 7f MP2 gradient, old code.
Test138: Water RHF/6-31G* 5d Opt=CalcAll
Test139: Formaldehyde 6-31G(df,p) direct MP2
Test140: Water Direct MP2 Polar, Polar=EnOnly (same as 26, 102)
Test141: N MP4/6-31G* boundary condition test.
Test142: Water regular SCF, direct MP2 Polar, Polar=EnOnly (same as 26, 102)
Test143: Ethylene RCIS/STO-3G test.
Test144: Ethylene UCIS/STO-3G test, also tests #Restart L1.
Test145: Ethylene RCIS, testing various options and guesses.
Test146: C-H UCIS,
Test147: H2CO CIS 1-A" forces
Test148: H2CO CIS 1-A" optimization.
Test149: H2CO CIS 1-A" frequencies.
Test150: H2 and H4 tests of CIS densities and transition densities.
Test151: H4 cartesian coordinate tests.
Test152: Localization test.
Test153: CIS-MP2 scan.
Test154: Big 4-31G SCF.
Test155: RCIS singlet force tests
Test156: RCIS triplet force tests
Test157: UCIS force tests
Test158: UCIS force 5d 7f tests
Test159: Open-shell direct MP2 gradient tests.
Test160: CAS(2,2) force on HF.
Test161: CAS(4,4) on ketene, quadratic convergence.
Test162: CAS(4,4) ketene, optimization.
Test163: H2O QCISD gradient test
Test164: CH2 triplet CAS(6,6)
Test165: CIS tests reading and adding states.
Test166: CHF3 basic NBO analysis.
Test167: (H2O)2 NBO energetic analysis.
Test168: OO..HF NBO analysis
Test169: CO..HF NBO analysis, printing extra information.
Test170: Mass-weighted IRC with read-in isotopes.
Test171: Internal coordinate IRC test.
Test172: Cartesian coordinate IRC test.
Test173: (Not in released G09).
Test174: (Not in released G09).
Test175: NewZMat test -- generates input from test175.xyz
Test176: ChkMove test -- generates checkpoint file from test176.cdt
Test177: Hydrogen fluoride CCD forces
Test178: TATB 6-31G** direct SCF single point.
Test179: H2CO LP-31G* 5D Force
Test180: H2CO LP-31G(df) 5D 7F Force
Test181: Water SCRF
Test182: Methylene SCRF
Test183: Hydroxide SCRF opt
Test184: Hydroxide QCISD SCRF
Test185: Methylene MP2 SCRF
Test186: Closed-shell BD(T).
Test187: Stretched water Open-shell BD(T).
Test188: OH radical BD(T).
Test189: Test of various semi-empirical methods.
Test190: H2O 5D semi-direct RQCI test.
Test191: H2O 5D semi-direct RQCI test.
Test192: CO 5d 7f transformation tests.
Test193: MP5
Test194: QCISD(TQ)
Test195: BD(TQ)
Test196: EtOH MP3/6-31G* test of minimal option in 804.
Test197: EtOH+ MP3/6-31G* test of minimal option in 804.
Test198: PrOH MP3/6-31G* test of MaxDisk in 804.
Test199: PrOH+ MP3/6-31G* test of MaxDisk in 804.
Test200: MeOH ESP charge fit.
Test201: EtOH PSCF forces.
Test202: Water cation CISD Polar
Test203: Water cation QCISD opt, then Freq Polar
Test204: water cid freq=enonly
Test205: water cation CISD polar=enonly
Test206: water MP2 freq
Test207: water mp2 freq=enonly
Test208: C2H4 rhf stability using l914.
Test209: C2H4+ rhf stability using l914.
Test210: Larger optimization test, bicyclo-c6h6
Test211: Hydrogen fluoride SCRF freq
Test212: ammonia UHF SCRF freq
Test213: HeH+ SCRF freq
Test214: Water SCRF numerical freq
Test215: HeH+ SCRF analytic polarizability
Test216: HeH+ SCRF numerical polarizability
Test217: HeH+ SCRF polar=enonly
Test218: HeH+ SCRF polar and freq=numer
Test219: Water 5d scrf freq mocphf
Test220: HF SCRF freq=cubic
Test221: Water cation scrf, opt, then freq 4 ways
Test222: H2 post-SCF gradient tests, old code.
Test223: Furan cartesian opt.
Test224: Furan cartesian opt=calcall.
Test225: Mixed coordinate optimization test.
Test226: HSCL RMP2(FC) gradient test.
Test227: HSCL UMP2(FC) gradient test.
Test228: HSCL RCIS(FC) gradient test.
Test229: HSCL UCIS(FC) gradient test.
Test230: RMP2 7f freq test
Test231: UMP2 7f freq test
Test232: Molecular volume test.
Test233: H2 post-SCF gradient tests, new code.
Test234: F- CCSD.
Test235: NH2 CCSD.
Test236: IRC restart test.
Test237: Potential-derived charges with read of radii.
Test238: CH2 RMP2 frequencies
Test239: NH2 UMP2 frequencies
Test240: Propane mp2 frequencies.
Test241: Propyl cation mp2 frequencies
Test242: Cartesian opt=rcfc test.
Test243: Cartesian opt=rcfc test.
Test244: Cartesian opt=rcfc test.
Test245: Cartesian opt=rcfc test.
Test246: Cartesian opt=rcfc test.
Test247: Closed-shell DFT tests.
Test248: Open-shell DFT tests.
Test249: Primitive MP2 second derivatives -- R(FU)
Test250: Primitive MP2 second derivatives -- R(FC)
Test251: Primitive MP2 second derivatives -- U(FU)
Test252: Primitive MP2 second derivatives -- U(FC)
Test253: RQCISD(Full) gradients tests, MO and AO Lagrangian
Test254: UQCISD(Full) gradients tests, MO and AO Lagrangian
Test255: (Not in released G09).
Test256: (Not in released G09).
Test257: Density cube test.
Test258: RBLYP SCRF
Test259: UBLYP SCRF
Test260: CCl2 RMP3 gradient
Test261: CCl2 UMP3 gradient
Test262: MP4 polarizability
Test263: MP3 gradient special spin cases
Test264: R-DFT frequencies
Test265: U-DFT frequencies
Test266: Tomasi RF test
Test267: Small BLYP freq test
Test268: Large BLYP freq test
Test269: Hexadecapole/Sphere SCRF=numer test
Test270: RMP4 gradient tests
Test271: UMP4 gradient tests
Test272: MP4 gradient special spin cases
Test273: Numerical SCRF with various orders of multipole
Test274: Oxirane QCISD
Test275: Oxirane cation QCISD.
Test276: DFT closed-shell frequencies
Test277: DFT open-shell mixed frequencies
Test278: DFT open-shell pure frequencies
Test279: (Not in released G09).
Test280: (Not in released G09).
Test281: DFT stability
Test282: Formaldehyde open-shell 6-31G(df,p) force
Test283: Formaldehyde open-shell 6-31G(df,p) freq
Test284: New general cavity SCRF test.
Note: this job should end with a non-nuclear attractor error.
Test285: More isosurface tests
Test286: O4 RHF high symmetry test.
Test287: O4 Doublet Becke3LYP high symmetry test
Test288: CAS SCF convergence test
Test289: CAS RFO test.
Test290: Conical intersection test.
Test291: (Not in released G09).
Test292: Closed-shell NMR shielding
Test293: Open-shell NMR shielding
Test294: Opt+Freq
Test295: G2 boundary condition tests
Test296: Water G1, G2, G2MP2
Test297: HCO G1, G2, G2MP2
Test298: HF CBS
Test299: CH2 CBS
Test300: Water CAS-MP2
Test301: Spin-orbit test
Test302: Sih4 TS opt QST2
Test303: Sih4 TS opt QST3
Test304: Water open-shell CAS-MP2
Test305: ROVGF
Test306: UOVGF
Test307: ROVGF electron affinities
Test308: Al3P3 MP2 energy.
Test309: CH4 + F- TS opt
Test310: Histidene-H+ opt
Test311: SCI-PCM single-origin test
Test312: SCI-PCM multiple-origin test
Test313: Opt+IRC test
Test314: RB3LYP NMR
Test315: UB3LYP NMR
Test316: G1 transition state test
Test317: AddRed bond test
Test318: Cube=Potential test
Test319: RCIS frequency test
Test320: UCIS frequency test
Test321: Ih symmetry test
Test322: C60 optimization
Test323: RHF Freq=VCD
Test324: UHF Freq=VCD
Test325: B3LYP Freq=VCD
Test326: Closed-shell compressed integrals test
Test327: Open-shell compressed integrals test
Test328: ROMP2 tests
Test329: B3LYP Polarizability
Test330: IrCl6 opt with point charges
Test331: Larger Opt+Freq+IRC test
Test332: Benzene with FMM.
Test333: C60 B3LYP
Test334: Opt=CalcAll tests
Test335: NCO Compound models.
Test336: Th symmetry test
Test337: QCISD(T) scan
Test338: Neopentane T symmetry
Test339: Na(H2O)4 S4 symmetry
Test340: (NH3)8 O symmetry
Test341: Guess=(Alter,Always) test
Test342: Ethylene cation test of D2 symmetry
Test343: Twisted ethylene test of D2D symmetry.
Test344: N(NO2)3 C3 symmetry test
Test345: CI symmetry test
Test346: D3 symmetry test
Test347: D4 symmetry test
Test348: Dodecahedrane structure Ih test.
Test349: S6 symmetry test
Test350: D3d symmetry test
Test351: C4 symmetry test
Test352: N4O6 Td symmetry test
Test353: Adamantane Td symmetry test
Test354: FMM freq test
Test355: New CAS CI test
Test356: PbCl4 ECP gradient test
Test357: PbCl4 ECP frequency test
Test358: C10Cl22 ECP test
Test359: CIS Opt=CalcHFFC
Test360: (Not in released G09).
Test361: AIM test
Test362: Closed-shell EKT test
Test363: Open-shell EKT test
Test364: Big AIM test
Test365: FMM/FoFCou open-shell 5d forces
Test366: FMM/FoFCou open-shell 5d frequencies
Test367: FMM NFx force test
Test368: FMM NFx freq test
Test369: 2-layer ONIOM optimization
Test370: 2-layer ONIOM frequency
Test371: 3-layer ONIOM optimization
Test372: Frozen atom test
Test373: (Not in released G09).
Test374: GVB-CAS test
Test375: CAS with HW CI.
Test376: New CAS-MP2 test
Test377: SA-CAS opt and freq
Test378: SA-CAS Z-vector test
Test379: SA trajectory test
Test380: SA trajectory test following CI
Test381: Sparse AM1 test
Test382: Sparse LSDA test
Test383: Sparse BLYP test
Test384: Sparse B3PW91 test
Test385: Taxol optimization, O(N^2) NR optimization algorithm
Test386: Taxol optimization, O(N^2) DIIS optimization algorithm
Test387: C60 DIIS opt
Test388: C60 DIIS, Big opt
Test389: C60 RFO opt
Test390: CAS Spin density test
Test391: (Not in released G09).
Test392: (Not in released G09).
Test393: Another large opt test
Test394: Path optimization test
Test395: Taxol AM1 sparse vs. non-sparse.
Test396: CC-PVTZ test
Test397: Big B3LYP force test
Test398: Partial-3rd order OVGF test.
Test399: Benzene TD-B3LYP test
Test400: Benzene TD-UB3YP test
Test401: mPWPW91 test
Test402: LG1Lyp test
Test403: B1LYP test
Test404: B1LYP PCM opt
Test405: PW91PW91 test
Test406: G96PW91 test
Test407: HF Freq=NRaman tests
Test408: B3LYP Freq=Raman tests
Test409: MP2 Freq=Raman tests
Test410: AM1 ONIOM test
Test411: Linearly dependant CBS test
Test412: 2-Butyne CBS-Q
Test413: Path opt test
Test414: Water MP2 NMR test
Test415: FCH=CH2 MP2 NMR test
Test416: Water open-shell MP2 NMR
Test417: Frozen cartesian coordinates test
Test418: B3LYP NMR test
Test419: Guess=Core tests
Test420: TMS MP2 force
Test421: (Obsolete)
Test422: Dreiding and UFF tests
Test423: AMBER butane test
Test424: Toluene MP2 frequencies
Test425: Ether AMBER test
Test426: Benzene AMBER test
Test427: Ethylacetamide AMBER test
Test428: Amber Ion test
Test429: Projected frequency test
Test430: IRC phase test
Test431: Amber 5-peptide test
Test432: Amber 4-peptide with charges
Test433: Many PCM tests, old version
Test434: HOF ECP freq tests.
Test435: CBS-QB3 SiH5+
Test436: UHF singlet stability test
Test437: ZINDO test
Test438: Larger B3LYP RPA test
Test439: Opt with neglected basis functions
Test440: Butane hindered rotor test
Test441: Ethane hindered rotor test
Test442: Big hindered rotor test
Test443: ONIOM microiteration test
Test444: PBE tests
Test445: TM complex optimization
Test446: Propellane opt+freq
Test447: Ca(Propellane)+ opt+freq
Test448: Crambin Amber optimization
Test449: H2O STO-3G post-SCF tests
Test450: CO tests
Test451: Malonaldehyde pscf test
Test452: IRCMax CalcAll test
Test453: IRCMax CalcFC test
Test454: RHF PCM 2nd derivatives
Test455: UHF PCM 2nd derivatives
Test456: GGA sparse test
Test457: Solvated RPA test
Test458: RPA SOS tests
Test459: Frequency-dependent polarizability tests.
Test460: TD-DFT SOS tests
Test461: DFT Frequency-dependent polarizability tests.
Test462: DFT Frequency-dependent polarizability tests.
Test463: Large polarizability test
Test464: Closed-shell PCM frequency test
Test465: Open-shell PCM frequency test
Test466: Fragment optimization test
Test467: Scan with change of NBsUse
Test468: BaO optimization
Test469: RDX opt freq
Test470: MethylOxirane VSXC force and freq
Test471: CIS Opt Freq 2nd root
Test472: CIS Opt Freq 2nd root
Test473: N4 unit cell PBC test
Test474: Polycyanine PBC test
Test475: Linear angle PBC test
Test476: ECP NMR tests
Test477: Glycine vsxc opt regular and FMM.
Test478: Glycine vsxc cation opt regular and FMM.
Test479: ethyl radical b3lyp polar=cubic
Test480: ethyl radical mp2 polar=cubic
Test481: open-shell DFT Frequency-dependent polarizability tests.
Test482: open-shell DFT Frequency-dependent polarizability tests.
Test483: PCM=read Opt Freq test
Test484: Scan input defaulting test.
Test485: ONIOM test with lots of MM atoms
Test486: (Not in released G09).
Test487: B2H6 optimization
Test488: Anharmonic freq tests
Test489: methyloxirane B95 test
Test490: Big Oh tests
Test491: ONIOM general basis test
Test492: Trajectory mixing MP2 gradients and second derivatives
Test493: BH3PH3 optimization test
Test494: ECD tests
Test495: ONIOM 2 layer S-value test
Test496: ONIOM 3 layer S-value test
Test497: MP2 NMR test
Test498: INDO ADMP test
Test499: LSDA ADMP test, Cholesky basis
Test500: LSDA ADMP test, Lowdin basis
Test501: Ethyl radical ADMP test, Cholesky
Test502: Ethyl radical ADMP test, Cholesky
Test503: ONIOM ADMP test
Test504: (Not in released G09).
Test505: (Not in released G09).
Test506: (Not in released G09).
Test507: (Not in released G09).
Test508: RB3LYP Force NFx tests
Test509: UB3LYP Force NFx tests
Test510: RB3LYP Freq NFx tests
Test511: UB3LYP Freq NFx tests
Test512: ONIOM tests with QEQ charges
Test513: NFx test for HF on (Gly)5.
Test514: Benzene RBD.
Test515: Benzene UBD.
Test516: (Not in released G09).
Test517: Anharmonic frequency test
Test518: PCM Opt freq, numer test RB3LYP
Test519: ONIOM numerical frequency test
Test520: PCM Opt freq, numer test UB3LYP
Test521: PCM Opt freq, numer test RMP2
Test522: PCM Opt freq, numer test UMP2
Test523: ONIOM QCISD:MP2 opt freq numer
Test524: ONIOM 3-layer opt freq test
Test525: SCF NMR with point charges
Test526: MP2 NMR with point charges
Test527: PBC k-integration tests
Test528: ONIOM with sparse test
Test529: 2-dim PBC test
Test530: (Not in released G09).
Test531: (Not in released G09).
Test532: (Not in released G09).
Test533: Atomic SCF tests
Test534: CuLa test with ECP and no bfns on La
Test535: Graphite optimization PBC
Test536: Graphite removal of redundant functions with PBC
Test537: (Not in released G09).
Test538: Larger FMM test, RLSDA
Test539: Larger FMM test, RB3LYP
Test540: Larger FMM test, ULSDA
Test541: Larger FMM test, UB3LYP
Test542: Closed-shell density fit test
Test543: Open-shell density fit test
Test544: RHF PBC test
Test545: UHF PBC test
Test546: MeOH HCTH test
Test547: MeOH+ HCTH test
Test548: (Not in released G09).
Test549: (Not in released G09).
Test550: (Not in released G09).
Test551: (Not in released G09).
Test552: NCS analysis tests
Test553: Additional S6 symmetry test, with DFT
Test554: ONIOM with charge embedding
Test555: (Not in released G09).
Test556: (Not in released G09).
Test557: HF Freq-dep Raman intensities test
Test558: B3LYP Freq-dep Raman intensities test
Test559: HF Counterpoise
Test560: MP2 Counterpoise
Test561: B3LYP Counterpoise
Test562: Counterpoise with varying charges and multiplicities
Test563: Counterpoise with Cartesian input
Test564: Counterpoise with 3 fragments
Test565: Closed-shell scalar relativistic test
Test566: Open-shell scalar relativistic test
Test567: Frozen-core with switched orbitals test
Test568: TD-DFT with pure functionals tests, closed-shell
Test569: TD-DFT with pure functionals tests, open-shell
Test570: Counterpoise opt=calcall
Test571: AM1 optimization with COSMO.
Test572: susceptability with ECPs
Test573: susceptability with pure functions
Test574: Vanilomycin various DFT and Coulomb options
Test575: Counterpoise with extrabasis and ECPs
Test576: ONIOM force and freq test with symmetry, hf
Test577: ONIOM force and freq test with symmetry, dft, with fitting.
Test578: ONIOM force and freq test with symmetry, dft, fitting, open-shell
Test579: ONIOM force and freq with external field.
Test580: ONIOM force and freq, CIS with and without compression
Test581: ONIOM force and freq, MP2, rhf
Test582: ONIOM force and freq, MP2, uhf
Test583: BOMD with counterpoise.
Test584: BOMD with ONIOM.
Test585: ONIOM opt+freq reading MM types
Test586: Polyvinyl polymer PBC opt.
Test587: BN sheet optimization
Test588: Al sheel optimization
Test589: NaCl 3d PBC test
Test590: LiF 3d PBC test
Test591: (Not in released G09).
Test592: Open-shell susceptability
Test593: Open-shell susceptability with ECPs
Test594: Larger open-shell susceptability
Test595: Test of differences in new MM code
Test596: bR, large ONIOM test b3lyp/3-21g:amber
Test597: bR, large ONIOM test blyp/3-21g/dga1:amber
Test598: Stand-alone MM optimizer test
Test599: Guess=(Only,Save) test
Test600: Large sparse HF
Test601: Large sparse DFT
Test602: 3d non-rectangular PBC test
Note: this job will finish with an optimization cycles exceeded error.
Test603: Several ADMP tests
Test604: Graphite with k-integration and exact exchange
Test605: ONIOM test including am1 in optimization
Note: this job will finish with an optimization cycles exceeded error.
Test606: ONIOM example with CCSD.
Test607: ONIOM with MM test of efield derivatives
Test608: ONIOM with permuted atoms from 369
Test609: ONIOM with frozen atoms in microiterations
Test610: ONIOM with frozen atoms, no microiterations
Test611: ONIOM with frozen atoms and rigid fragments
Test612: ONIOM with frozen atoms and rigid fragments,
separate fragment for frozen
Test613: ONIOM with frozen atoms and electronic embedding.
Test614: CAS+PCM energies
Test615: CAS+PCM energies
Test616: CAS+PCM energies
Test617: Big Pure MM force
Test618: Big Pure MM opt
Test619: Closed-shell opt freq with density fitting
Test620: Open-shell opt freq with density fitting
Test621: (Not in released G09).
Test622: ch2fcl anharmonic test
Test623: (Not in released G09).
Test624: Chlorobenze OVGF tests
Test625: F2O OVGF tests
Test626: Tests of output for Pickett's program
Test627: Transbutadiene RAS test
Test628: octatetraene RAS test
Test629: Closed-shell NMR Spin-Spin coupling test
Test630: Open-shell NMR Spin-Spin coupling test
Test631-675: SAC-CI tests
Test676: ADMP with large unit cell.
Test677: Frequencies with frozen atoms.
Test678: 3-layer ONIOM NMR
Test679: 3-layer ONIOM frequency-dependent polarizability
Test680: 3-layer ONIOM spin-spin coupling
Test681: ONIOM 2-layer freq-dep Raman
Test682: ONIOM 3-layer freq-dep Raman
Test683: Closed-shell CCSD gradient
Test684: Open-shell CCSD gradient
Test685: Test of MM functions required for MMFF
Test686: CIS(D) closed-shell
Test687: CIS(D) open-shell
Test688: Larger optical rotation job
Test689: SAC-CI GSUM test.
Test690: Tests of PCM for ionic solvents
Test691: Tests of PCM for anisotropic solvents
Test692: Onsager+Density fitting, closed-shell
Test693: Onsager+Density fitting, open-shell
Test694: PCM+Density fitting, closed-shell
Test695: PCM+Density fitting, open-shell
Test696: Closed-shell TPSS functional test
Test697: Open-shell TPSS functional test
Test698: COSMO/RS with DFT optimization.
Test699: ONIOM test with freq, ecps, and cartesian functions
Test700: Polyacetylene wPBEh
Test701: Water wPBEh opt
Test702: Water PBEh1PBE opt
Test703: More ONIOM freq compression tests, DFT with ECPs
Test704: More ONIOM freq compression tests, MP2 with ECPs
Test705: More ONIOM freq compression tests, CIS with ECPs
Test706: bR, large ONIOM test blyp/3-21g/dga:amber with quadmac
Test707: BN sheet HF
Test708: BN sheets PBE1PBE
Test709: Open-shell vanilomycin
Test710: Anharmonic test
Test711: ReadAnharmonic test
Test712: HF Static ROA
Test713: B3LYP Static ROA
Test714: HF dynamic ROA
Test715: B3LYP dynamic ROA
Test716: Closed-shell TPSS test
Test717: Open-shell TPSS test
Test718: Open-shell ROA test
Test719: PCM with ECPs, closed-shell
Test720: PCM with ECPs, open-shell
Test721: (Not in released G09).
Test722: MM2, external MM FF test, with out of plane angles
Test723: MM2, external MM FF test, with rings
Test724: ROCBS test
Test725: ONIOM conical intersection
Test726: External test using G09 and UFF
Test727: NMR with PCM
Test728: (Not in released G09).
Test729: Singlet TD gradient tests
Test730: Triplet TD gradient tests
Test731: UTD gradient tests
Test732: TD full/empty spin-space tests
Test733: CAS Slater RAS and restart test
Test734: CNDO with second row atoms
Test735: IRC using L123
Test736: 3-level ONIOM with opt=quadmac
Test737: AM1 PCM with smoothing
Test738: CH4 with quantum repulsion and dispersion
Test739: ZINDO+PCM test
Test740: EHTSC tests
Test741: CAS BOMD test
Test742: Freq=Anharm for a TS test
Test743: (Not in released G09).
Test744: ONIOM optimization with frozen QM and MM atoms
Test745: ONIOM optimization with frozen QM and MM atoms and elec. embed.
Test746: (Not in released G09).
Test747: (Not in released G09).
Test748: BMK closed-shell
Test749: BMK open-shell
Test750: IRC test which had stopping bug
Test751: PCM external iteration test
Test752: TD Solvation tests, including external iterations, singlets
Test753: TD Solvation tests, including external iterations, triplets
Test754: TD Solvation tests, including external iterations, triplets
Test755: HSE second derivative tests
Test756: PBEH1PBE second derivative tests
Test757: ECD/SOS tests with DQ terms in OR.
Test758: NMR mixed-basis spin-spin coupling.
Test759: Small Velocity OR test, closed-shell
Test760: Small Velocity OR test, open-shell
Test761: Larger Velocity OR test, B3LYP
Test762: Larger Velocity OR test, HF/Aug-cc-pVDZ
Test763: NMR with DBF charges in PCM, RHF
Test764: NMR with DBF charges in PCM, UHF
Test765: NMR with DBF charges in PCM, RMP2
Test766: NMR with DBF charges in PCM, UMP2
Test767: (Not in released G09).
Test768: (Not in released G09).
Test769: Test of external interface using Gaussian as the external program.
Test770: HSE2PBE TD test
Test771: W1U test
Test772: (Not in released G09).
Test773: (Not in released G09).
Test774: ECP SO test
Test775: Partial vibrational analysis test
Test776: Zeolite ONIOM doing 5 lowest normal modes.
Test777: Zeolite ONIOM frequencies printing normal modes over only non-frozen atoms.
Test778: Zeolite ONIOM doing 2 lowest normal modes.
Test779: Open-shell DFT Raman test.
Test780: Fragment guess=only test
Test781: Fragment guess with full SCF.
Test782: CAM-B3LYP tests
Test783: LC-BLYP tests
Test784: (Not in released G09).
Test785: HSEH1PBE test similar to 782
Test786: B3LYP test similar to 782
Test787: Many PCM tests
Test788: ONIOM fd polar test
Test789: ONIOM with added centers test
Test790: AM1+PCM tests
Test791: Electronic embedding freq tests
Test792: Ala25 electronic embedding test
Test793: (Not in released G09).
Test794: (Not in released G09).
Test795: (Not in released G09).
Test796: (Not in released G09).
Test797: (Not in released G09).
Test798: (Not in released G09).
Test799: RBD opt+freq
Test800: UBD opt+freq
Test801: BN sheets open-shell PBE1PBE
Test802: BN sheets open-shell HSE1PBE
Test803: RLC-wPBE test
Test804: ULC-wPBE test
Test805: 3-layer EE frequency test
Test806: Metaxylene hindered rotor test
Test807: N5- hindered rotor test
Test808: DMSO MM2 test
Test809: Enkephalin Amber98 test
Test810: Enkephalin OPLSAA test
Test811: Toluene MM2 test
Test812: (Not in released G09).
Test813: RUHF fermi-contact deriv tests
Test814: CUHF fermi-contact deriv tests
Test815: GHF fermi-contact deriv tests
Test816: Small density fitting pure functions test
Test817: M05 and M05-2X tests
Test818: HSE1PBE PBC test
Test819: 1D PBC Freq=Numer
Test820: 2D PBC Freq=Numer
Test821: 3D PBC Freq=Numer
Test822: GHF fermi-contact test, imaginary perturbation
Test823: Small beta spin-space ccsd gradient test
Test824: ONIOM ME with linear search
Test825: ONIOM EE calcfc
Test826: ONIOM EE calcall TS
Test827: F(CH3)Cl- strange SCF test
Test828: ONIOM MO:MO ROA test
Test829: ONIOM MO:MM EE ROA test
Test830: (Not in released G09).
Test831: (Not in released G09).
Test832-44: ONIOM-PCM tests
Test845: Open-shell ROA+VCD test
Test846: Anisole FC test
Test847: Phenoxyl FC test
Test848: RHF CPCM+ROA tests
Test849: UHF CPCM+ROA tests
Test850: RHF PCM+ROA tests
Test851: UB3LYP PCM+ROA tests
Test852: RB2PLYP(FC) tests
Test853: RB2PLYP(Full) tests
Test854: UB2PLYP(FC) tests
Test855: UB2PLYP(Full) tests
Test856: (Not in released G09).
Test857: ONIOM freq sorting normal modes
Test858: QEq with charge fixing
Test859: H2O EOM-CCSD test
Test860: NO2 EOM-CCSD test
Test861: NO2 EOM-CCSD test, with LR
Test862: Ala9 PM6
Test863: TM complex PM6
Test864: Frozen-atom anharmonic test
Test865: FCHT test
Test866: HT test
Test867: Frozen atom scf freq and freq=numer test
Test868: Frozen atom cis freq and freq=numer test
Test869: Frozen atom mp2 freq and freq=numer test
Test870: Atomic PM6 tests
Test871: Open-shell PM6 tests
Test872: Closed-shell DFTB test
Test873: Open-shell DFTB test
Test874: TM DFTB test
Test875: Closed-shell PM6+PCM test
Test876: Open-shell PM6+PCM test
Test877: EOM adding states, singlets
Test878: EOM adding states, singlets and triplets
Test879: EOM adding states, uhf
Test880: RCCSD readamp
Test881: UCCSD readamp
Test882: ROCCSD readamp
Test883: W1RO
Test884: W1BD
Test885: ONIOM with B2PLYP
Test886: Freqchk test done as part of test667.
Test887: M06 closed-shell tests
Test888: M06 open-shell tests
Test889: Generic solvent test
Test890: PCM state-specific solvation test
Test891: First half of rpm6 freq restart test
Test892: Second half of rpm6 freq restart test
Test893: First half of upm6 freq restart test
Test894: Second half of upm6 freq restart test
Test895: First third of ub3lyp freq restart test
Test896: Second third of ub3lyp freq restart test
Test897: Third third of ub3lyp freq restart test
Test898: IRC=report test, both directions
Test899: IRC=report test, forward
Test900: IRC=report test, reverse
Test901: FC emission test
Test902: FC ionization test
Test903: Closed-shell wB97 tests
Test904: Open-shell wB97 tests
Test905: SMD tests
Test906: SMD tests
Test907: SMD tests
Test908: Relaxed scan test
Test909: Another EOM 50-50 test
Test910: EOM changing basis, singlets
Test911: EOM changing basis, singlets and triplets
Test912: EOM changing basis, open-shell
Test913: ONIOM-SMD test with pm6 low level
Test914: ONIOM-SMD test with hf low level
Test915: ONIOM-SMD test with pm6:mm
Test916: ONIOM-SMD test with EE
Test917: More SMD tests
Test918: More SMD tests
Test919: ONIOM-SMD test with hf:mm
Missing:
More small memory tests.
#restart Lnnn(m)
browse tests (freq using test28 results, geom, etc.)
density=curr,rhoci,rho1-->rho2,etc.
pscf opt=fp (mp2, cid, mp4)

复制代码

yflchx · 发表于 Post on 2016-6-3 19:12:07

看tests.idx。

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[Gaussian/gview] 高斯示例文件有没有详细的列表？

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