Items in
Items in Green are checkboxes that can be toggled.
The keywords are the items that in Orange that appear in the Gaussian Input File.
Job Type Tab | |
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Job Type => Optimization | opt |
Use RFO step | opt=rfo |
Use Quadratic Macrostep | opt=quadmac |
Use tight convergence | opt=tight |
Optimize to a => TS (Berny) | opt=ts |
Optimize to a => TS (QST2) | opt=qst2 |
Optimize to a => TS (QST3) | opt=qst3 |
Force Constants => Calculate at First Point | opt=calcfc |
Force Constants => Calculate at all Points | opt=calcall |
Force Constants => Read Internal | opt=readfc |
Force Constants => Read Cartesian | opt=rcfc |
Job Type => Frequency | freq |
Compute VCD | freq=vcd |
Save Normal Modes Options | freq=savenormalmodes |
Skip diag. of full matrix | freq=nodiagfull |
Select Normal Modes | freq=selectnormalmodes |
Anharmonic Corrections | freq=anharmonic |
Specify Anharmonic Modes | freq=selectanharmonicmodes |
Compute projected frequencies | freq=projected |
Compute Raman => No | freq=noraman |
Compute Raman => Yes | freq=raman |
Compute ROA => Yes | freq=roa |
Read Incident Light Freqs => Yes | freq cphf=rdfreq |
Read Incident Light Freqs => No | freq cphf=noread |
Job Type => Opt+Freq | opt freq |
Use RFO step | opt=rfo freq |
Use tight convergence criteria | opt=tight freq |
Compute VCD | opt freq=vcd |
Save Normal Modes Options | opt freq=savenormalmodes |
Skip diag. of full matrix | opt freq=nodiagfull |
Select Normal Modes | opt freq=selectnormalmodes |
Anharmonic Connections | opt freq=anharmonic |
Specify Anharmonic Modes | opt freq=selectanharmonicmodes |
Optimize to a => TS (Berny) | opt=ts freq |
Force Constants => Calculate at First Point | opt=calcfc freq |
Force Constants => Calculate at all Points | opt=calcall freq |
Force Constants => Read Internal | opt=readfc freq |
Force Constants => Read Cartesian | opt=rcfc freq |
Compute Raman => No | opt freq=noraman |
Compute Raman => Yes | opt freq=raman |
Compute ROA => Yes | opt freq=roa |
Read Incident Light Freqs => Yes | opt freq cphf=rdfreq |
Read Incident Light Freqs => No | opt freq cphf=noread |
Job Type => IRC | irc=calcfc |
Do IRCMax calculation | ircmax=calcfc |
Compute more points, N= | irc=maxpoints=n |
Recalculate Force Constants Every nth Point, n = | irc=recalc=n |
Follow IRC => Forward only | irc=forward |
Follow IRC => Reverse only | irc=reverse |
Force Constants => Calculate Always | irc=calcall |
Force Constants => Read from .CHK | irc=rcfc |
Recorrect Steps => Never | irc=recorrect=never |
Recorrect Steps => Yes | irc=recorrect=yes |
Recorrect Steps => Always | irc=recorrect=always |
Recorrect Steps => Test | irc=recorrect=test |
Job Type => Scan => Rigid | scan |
Job type => Relaxed (Z-Matrix) | opt=z-matrix |
Job type => Scan, Relaxed (Redundant Coord) | opt=modredundant |
Job type => Stability | stable |
Reoptimize the wavefunction | stable=opt |
Job Type => NMR | nmr=giao |
CSGT Method | nmr=csgt |
IGAIM Method | nmr=igaim |
CSGT, IGAIM and Single Origin | nmr=all |
Compute spin-spin couplings (for all atoms) | nmr=spinspin |
NMR=mixed | nmr=mixed |
Method Tab | |
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Method => Mechanics => UFF | uff |
Method => Mechanics => Dreiding | dreiding |
Method => Mechanics => Amber | amber |
QEq Charges => All Atoms | method=qeq |
QEq Charges => Untyped Atoms | method=untyped |
QEq Charges => Uncharged Atoms | method=uncharged |
Method => Restricted | R prefix |
Method => Unrestricted | U prefix |
Method => Restricted-Open | RO prefix |
Method => Semi-empirical => PM6 | pm6 |
Method => Semi-empirical => PDDG | pddg |
Method => Semi-empirical => AM1 | am1 |
Method => Semi-empirical => PM3 | pm3 |
Method => Semi-empirical => PM3MM | pm3mm |
Method => Semi-empirical => INDO | indo |
Method => Semi-empirical => CNDO | cndo |
Method => Hartree-Fock | hf |
Method => DFT => LSDA | lsda |
Method => DFT => BVP86 | bvp86 |
Method => DFT => B3LYP | b3lyp |
Method => DFT => CAM-B3LYP | cam-b3lyp |
Method => DFT => B3PW91 | b3pw91 |
Method => DFT => MPW1PW91 | mpw1pw91 |
Method => DFT => PBEPBE | pbepbe |
Method => DFT => HSEH1PBE | hseh1pbe |
Method => DFT => HCTH | hcth |
Method => DFT => TPSSTPSS | tpsstpss |
Method => DFT => WB97XD | wb97xd |
Method => DFT => APFD | apfd |
Method => MP2 | mp2 |
Method => MP4 | mp4(sdtq) |
Include all electrons | method=full |
Method => CCSD | ccsd |
Read Amplitudes | ccsd=readamplitudes |
Save Amplitudes | ccsd=saveamplitudes |
Method => BD | bd |
Method => CASSCF | casscf |
RFO Quadratic Step | casscf=rfo |
Method => Compound => CBS-4M | cbs-4m |
Method => Compound => CBS-Q | cbs-q |
Method => Compound => CBS-QB3 | cbs-qb3 |
Method => Compound => CBS-APNO | cbs-apno |
Method => Compound => W1BD | w1bd |
Method => Compound => W1U | w1u |
Method => Compound => W1RO | w1ro |
Method => Compound => G1 | g1 |
Method => Compound => G2 | g2 |
Method => Compound => G1 | g1 |
Method => Compound => G3S | g3s |
Method => Compound => G4 | g4 |
Use sparse matrices | sparse |
Multilayer ONIOM Model | oniom |
Link0 Tab | |
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Memory Limit | %mem |
Shared Processors | %nprocshared |
Chkpoint File | %chk |
OldChk File | %oldchk |
Read-write File | %rwf |
Linda Workers | %lindaworkers |
General Tab | |
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Use Quadratically Convergent SCF | scf=qc |
Ignore Symmetry | nosymm |
Use Modified Redundant Coordinates | geom=modredundant |
Use Counterpose | counterpoise= |
Write Connectivity | geom=connectivity |
Write Gaussian Fragment Data | fragment in molecule specification |
Additional Print | #p |
Write PDB Data | included in molecule specification |
Compute Polarities | polar |
Compute Optical Rotations | optrot |
Read Incident Light Freqs => Yes | cphf=rdfreq |
Read Incident Light Freqs => No | cphf=noread |
Use MaxDisk= | maxdisk |
Geometry => Molecule Specification | geom=check |
Geometry => Title, ..., Molecule Specification | geom=allcheck |
Force Constants => Read Internal | opt=readfc |
Force Constants => Read Cartesian | opt=rcfc |
MO Guess | guess=read |
Guess Tab | |
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Guess Method => Core Hamiltonian | guess=core |
Guess Method => Extended Huckel | guess=huckel |
Guess Method => Read checkpoint File | guess=read |
Guess Method => Read checkpoint if possible; otherwise generate | guess=tcheck |
Guess Method => Read input checkpoint file | guess=input |
Mix HOMO and LUMO orbitals | guess=mix |
Always generate guess in optimizations | guess=always |
Only do guess (no SCF) | guess=only |
Localize Orbitals | guess=local |
Save Orbitals to checkpoint file | guess=save |
Permuted orbitals from MOs Dialog | guess=alter |
Use fragments (atom groups) for generating guess | guess=fragment |
Population Tab | |
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Level of Output => Full | pop=full |
Level of Output => Regular | pop=regular |
Level of Output => Minimal | pop=minimal |
Level of Output => None | pop=none |
At every geometry | pop=always |
Merz-Kollman | pop=mk |
Hirshfeld (CM5) Charges | pop=hirshfeld |
Natural Transition Orbitals | pop=nto |
Biorthogonalize orbitals | pop=biorth |
Perform NBO calc => Full NBO | pop=nbo |
Perform NBO calc => NPA only | pop=npa |
Perform NBO calc => Full NBO (use NBO 6) | pop=nbo6 |
Perform NBO calc => NPA only (use NBO 6) | pop=npa6 |
Save orbitals to chk file => Save NLMOs | pop=savenlmos |
Save orbitals to chk file => Save NBOs | pop=savenbos |
Save orbitals to chk file => Save Mixture of NLMOs and NBOs | pop=savemixed |
Save orbitals to chk file => Save NTOs | pop=savento |
Save orbitals to chk file => Save Biorthogonalized | pop=savebiorth |
Save changes for later MM => Save Mulliken | pop=savemulliken |
Save changes for later MM => Save ESP | pop=saveesp |
Save changes for later MM => Save NPA | pop=savenpa |
Save changes for later MM => Save Hirshfeld | pop=savecm5 |
Select density for analysis => Current | density=current |
Select density for analysis => SCF | density=scf |
Select density for analysis => MP2 | density=mp2 |
Select density for analysis => Transition | density=transition |
Select density for analysis => All Transitions | density=alltransition |
Select density for analysis => CI | density=ci |
Select density for analysis => QCI/CC | density=qci |
Read density from checkpoint file | density=check |
PBC Tab | |
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k-Space Integration Method => Gamma Point Only (k = 0) | pbc=gammaonly |
k-Space Integration Method => Specify Number of Points | pbc=nkpoints |
Solvation Tab | |
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Model => IEFPCM | scrf=iefpcm |
Model => SMD | scrf=smd |
Model => I-PCM | scrf=ipcm |
Model => SCI-PCM | scrf=scipcm |
Model => CPCM | scrf=cpcm |
Model => Read checkpoint file | scrf=check |
Solvent | solvent |
Read additional input | scrf=read |