(20 April 2017)

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              * Section 2 - Input Description *
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    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.  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 "" 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.

    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.

 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: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   :MP2INP
$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: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  :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
$HLOWT   hessian data from equilibrium     HESS  :FFCARX
$GLOWT   3rd derivatives at equilibrium    HESS  :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: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 :EFINP
$EFPARM  additional parameters for EFP     EFINP :EFPARMINP
$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
$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   :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:ECPPAR
$MCP     model core potentials             MCPINP:MMPRED
$RELWFN  scalar relativistic integrals     INPUTB:RWFINP
$EFIELD  external electric field           PRPLIB:INPEF
$INTGRL  2e- integrals                     INT2A :INTIN
$FMM     fast multipole method             QMFM  :QFMMIN
$TRANS   integral transformation           TRANS :TRFIN

Fragment Molecular Orbital method:

$FMO     define FMO fragments              FMOIO :FMOMIN
$FMOPRP  FMO properties and convergers     FMOIO :FMOPIN
$FMOXYZ  atomic coordinates for FMO        FMOIO :FMOXYZ
$AFOMOD  capping atom input for FMO        
$OPTFMO  input for special FMO optimizer   FMOGRD:OPTFMO
$FMOHYB  localized MO for FMO boundaries   FMOIO :FMOLMO
$FMOBND  FMO bond cleavage definition      FMOIO :FMOBON
$FMOENM  monomer energies for FMO restart  FMOIO :EMINOU
$FMOEND  dimer energies for FMO restart    FMOIO :EDIN
$OPTRST  OPTFMO restart data               FMOGRD:RSTOPT
$GDDI    group DDI definition              INPUTA:GDDINP

Polymer model:

$ELG     polymer elongation method         ELGLIB:ELGINP

Divide and conquer model:

$DANDC   DC SCF input                      DCLIB :DCINP
$DCCORR  DC correlation method input       DCLIB :DCCRIN
$SUBSCF  subsystem definition for SCF      DCLIB :DFLCST
$SUBCOR  subsystem definition for MP2/CC   DCLIB :DFLCST
$MP2RES  restart data for DC-MP2           DCMP2 :RDMPDC
$CCRES   restart data for DC-CC            DCCC  :RDCCDC

clusters in molecules

$CIMINP  controls clusters in molecules    CIMINF:CIMINP
$CIMATM  fine tune calculation level       CIMINF:CIMINP
$CIMFRG  fine tune atomic fragmentation    CIMINF:CIMPRT

quantum mechanics/molecular mechanics model:

$QUANPO  QuanPol calculation               QUANPO:QUANPOL
$FFDATA  QuanPol coordinates for molecules QUANPO:QUANPOL
$FFDATB  QuanPol coordinates for molecules QUANPO:QUANPOL                       
$FFPDB   QuanPol coordinates for proteins  QUANPO:QUANPOL

MCSCF and CI wavefunctions, and their properties:

$CIINP   control over CI calculation       GAMESS:WFNCI
$DET     determinant full CI for MCSCF     ALDECI:DETINP
$CIDET   determinant full CI               ALDECI:DETINP
$GEN     determinant general CI for MCSCF  ALGNCI:GCIINP
$CIGEN   determinant general CI            ALGNCI:GCIINP
$ORMAS   determinant multiple active space ORMAS :FCINPT
$CEEIS   CI energy extrapolation           CEEIS :CEEISIN
$CEDATA  restart data for CEEIS            CEEIS :RDCEEIS
$GCILST  general MCSCF/CI determinant list ALGNCI:GCIGEN
$GMCPT   general MCSCF/CI determinant list GMCPT :OSRDDAT
$PDET    parent determinant list           GMCPT :OSMKREF
$ADDDET  add determinants to reference     GMCPT :OSMKREF
$REMDET  remove determinants from ref.     GMCPT :OSMKREF
$SODET   determinant second order CI       FSODCI:SOCINP
$DRT     GUGA distinct row table for MCSCF GUGDRT:ORDORB
$CIDRT   GUGA CI (CSF) distinct row table  GUGDRT:ORDORB
$MCSCF   control over MCSCF calculation    MCSCF :MCSCF
$MRMP    MRPT selection                    MP2   :MRMPIN
$DETPT   det. multireference pert. theory  DEMRPT:DMRINP
$MCQDPT  CSF multireference pert. theory   MCQDPT:MQREAD
$EXCORR  interface to MPQC's R12 program   EXCORR:GETEXC
$CASCI   IVO-CASCI input                   IVOCAS:IVODRV
$IVOORB  fine tuning of IVO-CASCI          IVOCAS:ORBREAD
$CISORT  GUGA CI integral sorting          GUGSRT:GUGSRT
$GUGEM   GUGA CI Hamiltonian matrix        GUGEM :GUGAEM
$GUGDIA  GUGA CI diagonalization           GUGDGA:GUGADG
$GUGDM   GUGA CI 1e- density matrix        GUGDM :GUGADM
$GUGDM2  GUGA CI 2e- density matrix        GUGDM2:GUG2DM
$LAGRAN  GUGA CI Lagrangian                LAGRAN:CILGRN
$TRFDM2  GUGA CI 2e- density backtransform TRFDM2:TRF2DM
$DIABAT  diabatic states                   DIAB:DIABINP
$TRANST  transition moments, spin-orbit    TRNSTN:TRNSTX

* this column is more useful to programmers than to users.

Updated on 7/7/2017