(26 Nov 96)

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. There are also a number of examples shown in the 'Input Examples' section.

It is useful to note that this chapter of the manual can be searched online by means of the "gmshelp" command, if your computer is of the Unix type. A command such as "gmshelp scf" will display the $SCF input group. With no arguments, the gmshelp command will show you all input group names. Type "q" to exit the pager, and note that some pagers will let you back up by means of "b".

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). After that comes run type related input, then properties input, input for two different solvation models, integral related input, and finally CI/MCSCF input. The next page contains a list of all possible input groups, in the order in which they can be found in this section.

name function module:routine

Molecule, basis, wavefunction specification:
$CONTRL chemical control data INPUTA:START
$SYSTEM computer related control data INPUTA:START
$BASIS basis set INPUTB:BASISS
$DATA molecule, basis set INPUTB:MOLE
$ZMAT coded z-matrix ZMATRX:ZMATIN
$LIBE linear bend data ZMATRX:LIBE
$SCF HF-SCF wavefunction control SCFLIB:SCFIN
$MP2 2nd order Moller-Plesset MP2 :MP2INP
$GUESS initial orbital selection GUESS :GUESMO
$VEC orbitals (formatted) GUESS :READMO

Potential 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
$HESS force constant matrix (formatted) HESS :FCMIN
$GRAD gradient vector (formatted) HESS :EGIN
$DIPDR dipole deriv. matrix (formatted) HESS :DDMIN
$VIB HESSIAN restart data (formatted) HESS :HSSNUM
$MASS isotope selection VIBANL:RAMS
$IRC intirisic reaction path RXNCRD:IRCX
$GRADEX
$DRC dynamic reaction path DRC :DRCDRV
$SURF potential surface scan SURF :SRFINP

Interpretation, properties:
$LOCAL orbital localization control LOCAL :LMOINP
$TWOEI J,K integrals (formatted) LOCCD :TWEIIN
$ELMOM electrostatic moments PRPLIB:INPELM
$ELPOT electrostatic potential PRPLIB: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
$MOLGRF orbital plots PARLEY:PLTMEM
$STONE distributed multipole analysis PRPPOP:STNRD
$MOROKM Morokuma energy decomposition MOROKM:MOROIN
$FFCALC finite field polarizabilities FFIELD:FFLDX
$TDHF time dependent HF NLO properties TDHF :TDHFX

Solvation models:
$SCRF self consistent reaction field SCRF :ZRFINP
$EFRAG effective fragment potentials EFINP :EFINP
$FRAGNAME specific named fragment pot. EFINP :RDSTFR
$FRGRPL inter-fragment repulsion EFINP :RDDFRL

Integral and integral modification options:
$ECP effective core potentials ECPLIB:ECPPAR
$EFIELD external electric field PRPLIB:INPEF
$INTGRL format for 2e- integrals INT2A :INTIN
$TRANS integral transformation TRANS :TRFIN

RMCSCF and CI wavefunctions, and their properties:
$CIINP control of CI process GAMESS:WFNCI
$DRT distinct row table for MCSCF GUGDRT:ORDORB
$CIDRT distinct row table for CI GUGDRT:ORDORB
$MCSCF parameters for MCSCF MCSCF :MCSCF
$MCQDPT multireference pert. theory MCQDPT:MQREAD
$CISORT integral sorting GUGSRT:GUGSRT
$GUGEM Hamiltonian matrix formation GUGEM :GUGAEM
$GUGDIA Hamiltonian eigenvalues/vectors GUGDGA:GUGADG
$GUGDM 1e- density matrix GUGDM :GUGADM
$GUGDM2 2e- density matrix GUGDM2:GUG2DM
$LAGRAN CI lagrangian matrix LAGRAN:CILGRN
$TRFDM2 2e- density backtransformation TRFDM2:TRF2DM
$TRANST transition moments, spin-orbit TRNSTN:TRNSTX

* this information is more useful to a programmer than to the casual user.


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Index | Overview | Input Description | Input Examples
Further Information | Programmer's Reference | Hardware Specifics