(26 Nov 96)
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.