Transcription of Input Description 2-1 - Gordon Group/GAMESS …
1 Input Description 2-1 (1 July 2016) ** * * * Section 2 - Input Description * * * ** This section of the manual describes the Input to GAMESS. The section is written in a reference, rather than tutorial fashion. However, there are frequent reminders that more information can be found on a particular Input group, or type of calculation, in the 'Further Information' section of this manual.
2 Numerous complete Input files are shown in the ' Input Examples' section. Note that this chapter of the manual can be searched online by means of the "gmshelp" command, if your computer runs Unix. A command such as gmshelp scf will display the $SCF Input group. With no arguments, the gmshelp command will show you all of the Input group names. Type "<return>" to see the next screen, "b" to back up to the previous screen, and "q" to exit the pager. If gmshelp does not work, ask the person who installed GAMESS to fix the 'gmshelp' script, as it is extremely useful.
3 The order of this section is chosen to approximate the order in which most people prepare their Input ($CONTRL, $BASIS/$DATA, $GUESS, and so on). The next few pages contain a list of all possible Input groups, grouped in this way. The PDF version of this file contains an index of all group names in alphabetical order. Input Description 2-2 * name function module:routine ---- -------- -------------- Molecule, basis set, wavefunction specification: $CONTRL chemical control data INPUTA:START $SYSTEM computer related options INPUTA:START $BASIS basis set INPUTB:BASISS $DATA molecule, geometry, basis set INPUTB:MOLE $ZMAT internal coordinates ZMATRX.
4 ZMATIN $LIBE linear bend coordinates ZMATRX:LIBE $SCF HF-SCF wavefunction control SCFLIB:SCFIN $SCFMI SCF-MI Input control data SCFMI :MIINP $DFT density functional theory DFT :DFTINP $TDDFT time-dependent DFT TDDFT :TDDINP $CIS singly excited CI CISGRD:CISINP $CISVEC vectors for CIS CISGRD:CISVRD $MP2 2nd order Moller-Plesset MP2 :MP2 INP $RIMP2 resolution of the identity MP2 RIMP2 :RIDRVR $AUXBAS RI-MP2's basis set specification RIMP2 :RIDRVR $CCINP coupled cluster Input CCSDT :CCINP $EOMINP equation of motion CC EOMCC :EOMINP $MOPAC semi-empirical specification MPCMOL:MOLDAT $GUESS initial orbital selection GUESS :GUESMO $VEC orbitals (formatted) GUESS :READMO $MOFRZ freezes MOs during SCF runs EFPCOV:MFRZIN $DFTB DFTB Input DFTBLB: Input $DFTBSK Slater-Koster table Input DFTBSK.
5 SKTAB Note that MCSCF and CI Input is listed below. Potential energy surface options: $STATPT geometry search control STATPT:SETSIG $TRUDGE nongradient optimization TRUDGE:TRUINP $TRURST restart data for TRUDGE TRUDGE:TRUDGX $FORCE hessian, normal coordinates HESS :HESSX $CPHF coupled-Hartree-Fock options CPHF :CPINP $CPMCHF coupled-MR-Hartree-Fock options MCPCGX:MCPCGX $MASS isotope selection VIBANL:RAMS $HESS force constant matrix (formatted) HESS :FCMIN $GRAD gradient vector (formatted) HESS.
6 EGIN $DIPDR dipole deriv. matrix (formatted) HESS :DDMIN $ALPDR alpha polar. der. (formatted) RAMAN :ADMIN $VIB HESSIAN restart data (formatted) HESS :HSSNUM $VIB2 num GRAD/HESS restart (formatted) HESS :HSSFUL $VSCF vibrational anharmonicity VSCF :VSCFIN $VIBSCF VSCF restart data (formatted) VSCF :VGRID $GAMMA 3rd nuclear derivatives HESS :GAMMXX $EQGEOM equilibrium geometry data HESS :FFCARX Input Description 2-3 $HLOWT hessian data from equilibrium HESS :FFCARX $GLOWT 3rd derivatives at equilibrium HESS.
7 FFCARX $IRC intrinsic reaction coordinate RXNCRD:IRCX $DRC dynamic reaction path DRC :DRCDRV $MEX minimum energy crossing point MEXING:MEXINP $CONICL conical intersection search $MD molecular dynamics trajectory MDEFP :MDX $RDF radial dist. functions for MD MDEFP :RDFX $GLOBOP Monte Carlo global optimization GLOBOP:GLOPDR $GLBFRG Monte Carlo atom groups GLOBOP:GLOPDR $GRADEX gradient extremal path GRADEX:GRXSET $SURF potential surface scan SURF :SRFINP Interpretation, properties: $LOCAL localized molecular orbitals LOCAL :LMOINP $TRUNCN localized orbital truncations EFPCOV:TRNCIN $ELMOM electrostatic moments PRPLIB:INPELM $ELPOT electrostatic potential PRPLIB.
8 INPELP $ELDENS electron density PRPLIB:INPELD $ELFLDG electric field/gradient PRPLIB:INPELF $POINTS property calculation points PRPLIB:INPPGS $GRID property calculation mesh PRPLIB:INPPGS $PDC MEP fitting mesh PRPLIB:INPPDC $MGC mean gradient charges $RADIAL atomic orbital radial data PRPPOP:RADWFN $MOLGRF orbital plots PARLEY:PLTMEM $STONE distributed multipole analysis PRPPOP:STNRD $COMP thermochemical calculation COMP :COMPX $RAMAN Raman intensity RAMAN :RAMANX $NMR NMR shielding tensors NMR :NMRX $MOROKM Morokuma energy decomposition MOROKM:MOROIN $LMOEDA LMO-based energy decomposition MOROKM:MMOEDIN $QMEFP QM/EFP energy decomposition EFINP :QMEFPAX $FFCALC finite field polarizabilities FFIELD:FFLDX $TDHF time dependent HF of NLO props TDHF :TDHFX $TDHFX TDHF for NLO, Raman, hyperRaman TDX:FINDTDHFX Solvation models: $EFRAG use effective fragment potential EFINP.
9 EFINP $FRAGNAME specifically named fragment pot. EFINP :RDSTFR $FRGRPL inter-fragment repulsion EFINP :RDDFRL $EWALD Ewald sums for EFP electrostatics EWALD :EWALDX $MAKEFP generate effective fragment pot. EFINP :EFPX $PRTEFP simplified EFP generation EFINP :PREFIN $DAMP EFP multipole screening fit CHGPEN:CGPINP $DAMPGS initial guess screening params CHGPEN:CGPINP $PCM polarizable continuum model PCM :PCMINP Input Description 2-4 $PCMGRD PCM gradient control PCMCV2:PCMGIN $PCMCAV PCM cavity generation PCM :MAKCAV $TESCAV PCM cavity tesselation PCMCV2:TESIN $REORG solvent reorganization in IEF-PCM REORG :RORGIN $NEWCAV PCM escaped charge cavity PCM.
10 DISREP $IEFPCM PCM integral equation form. data PCM :IEFDAT $PCMITR PCM iterative IEF Input PCMIEF:ITIEFIN $DISBS PCM dispersion basis set PCMDIS:ENLBS $DISREP PCM dispersion/repulsion PCMVCH:MORETS $SVP Surface Volume Polarization model SVPINP:SVPINP $SVPIRF reaction field points (formatted) SVPINP:SVPIRF $COSGMS conductor-like screening model COSMO :COSMIN $SCRF self consistent reaction field SCRF :ZRFINP Integral, and integral modification options: $ECP effective core potentials ECPLIB.
