Index file test Gaussian 03

Assalamu’alaikum warahmatullahi wabarakatuh..

Jika kalian bertanya mengapa di blog ini jarang dibahas tentang Gaussian? Jawabannya sederhana karena saat ini aku memang sedang tidak memegang Gaussian, mungkin jika suatu saat nanti aku bekerja lagi dengan Gaussian insya Allah akan kutulis lagi tentang Gaussian. Gaussian, baik versi Linux maupun Windows datang dengan ratusan file test .com tetapi sayang sekali karena tidak disebutkan masing-masing file test itu sebenarnya apa oleh pihak Gaussian (CMIIW) dan di manual pun juga tidak ada keterangan indeks tentang file test .com.

Mungkin tulisan ini ada gunanya bagi yang masih bekerja dengan Gaussian, terutama Gaussian 03. Aku kurang tahu apakah test .com di Gaussian 03 sama dengan Gaussian 09 dan di manual pun juga tidak ada keterangan tentang file test tersebut. Berikut adalah title job dari file test .com yang dibawa oleh Gaussian.

Test Jobs for Gaussian 03, Rev. B.3

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: Benzene internal coordinates test
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 testg
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: HF CISD/4-31G SDGUGA … same as test14
Test084: methylene CISD/3-21G and CISD SDGUGA
Test085: H8 6-31g(df,pd) Oh forces, frequencies
Test086: C2H4 D95(d) 5d L304 test
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: Dreiding 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: CH2NH –> CHNH2 LST RHF/STO-3G with restart
Test125: UMP4 small memory test, same result as Test053
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
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.
Test253: RQCISD(Full) gradients tests, MO and AO Lagrangian
Test254: UQCISD(Full) gradients tests, MO and AO Lagrangian
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: Closed-shell link 608 test
Test280: Open-shell link 608 test
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.
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: MCSCF+DFT test
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 QST2
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
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
Test373: CAS SCRF test
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
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: Optimization with point charges
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
Test434: HOF ECP freq tests.
Test435: CBS-CB3 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
Test443: ONIOM microiteration test
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
Test460: 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: Linearly dependent basis set test
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
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.
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: 3-layer ONIOM with microiterations
Test529: 2-dim PBC Test
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: Second order approximation in L608
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
Test552: NCS analysis Tests
Test553: Additional S6 symmetry Test, with DFT
Test554: ONIOM with charge embedding
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: Large COSMO/RS Test
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: Al fcc lattice
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
Test601: Large sparse DFT
Test602: 3d non-rectangular PBC Test
Test603: Several ADMP Tests
Test604: Graphite with k-integration and exact exchange
Test605: ONIOM Test including am1 in optimization
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: Pd metal
Test622: ch2fcl anharmonic Test
Test623: MoS2 slab
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: SAC-CI Tests
Test632: SAC-CI Tests
Test636: SAC-CI Tests
Test637: SAC-CI Tests
Test638: SAC-CI Tests
Test639: SAC-CI Tests
Test640: SAC-CI Tests
Test641: SAC-CI Tests
Test642: SAC-CI Tests
Test643: SAC-CI Tests
Test644: SAC-CI Tests
Test645: SAC-CI Tests
Test646: SAC-CI Tests
Test647: SAC-CI Tests
Test648: SAC-CI Tests
Test649: SAC-CI Tests
Test650: SAC-CI Tests
Test651: SAC-CI Tests
Test652: SAC-CI Tests
Test653: SAC-CI Tests
Test654: SAC-CI Tests
Test655: SAC-CI Tests
Test656: SAC-CI Tests
Test657: SAC-CI Tests
Test658: SAC-CI Tests
Test659: SAC-CI Tests
Test660: SAC-CI Tests
Test661: SAC-CI Tests
Test662: SAC-CI Tests
Test663: SAC-CI Tests
Test664: SAC-CI Tests
Test665: SAC-CI Tests
Test666: SAC-CI Tests
Test667: SAC-CI Tests
Test668: SAC-CI Tests
Test669: SAC-CI Tests
Test670: SAC-CI Tests
Test671: SAC-CI Tests
Test672: SAC-CI Tests
Test673: SAC-CI Tests
Test674: SAC-CI Tests
Test675: 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

Bagi teman-teman yang mencari tutorial basic tentang fitur Gaussian bisa merujuk langsung ke file test tersebut dan juga file output yang juga telah disediakan oleh Gaussian. Oia, Gaussian setelah rilis biasanya akan mengeluarkan revisi minor (yang ditandai dengan Rev. A atau Rev B.), misalnya karena ada bug tetapi file test dan fiturnya masih sama dengan major rilisnya. Oke, cukup sekian dan semoga bermanfa’at!

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