Quantum Chemistry with GAMESS - Materials Computation Center

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Some key groups$BASIS - Used to select among the built-in basis setsGBASIS=STON21N31TZV...NGAUSS=(# gaussians for STO, N21, N31)NDFUNC=(# sets of d’s on heavy atomsNPFUNC=(# sets of p’s on hydrogens)NFFUNC=(# sets of f’s on TM’s)DIFFSP=.T. (diffuse sp functions on heavy atoms)DIFFS=.T. (diffuse s functions on hydrogens)
Some key groups$Data - Gives the molecular geometryTitle line (will be printed in output)Symmetry groupC1CSCNV 2 (C2V), ...Blank line except C1Symbol Z xcoord ycoord zcoordSymbol = atomic symbolZ = atomic numberxcoord,ycoord, zcoord = Cartesian coordinatesInternal coordinates is another option
Page 1 and 2: Quantum Chemistrywith GAMESSBrett M
Page 3 and 4: GAMESSGeneral Atomic and Molecular
Page 5 and 6: GAMESS PeopleGAMESS is a product of
Page 7 and 8: GAMESS ParallelizationBegan in 1991
Page 9 and 10: DDIwith high performance and potent
Page 11 and 12: Program CapabilitiesEnergy-related
Page 13 and 14: Program CapabilitiesEnergy-related
Page 15 and 16: Program CapabilitiesInterpretive to
Page 17 and 18: Current CapabilitiesSCF TypeRun Typ
Page 19 and 20: General Effective Fragment Potentia
Page 21 and 22: Hartree Fock based EFPInteraction e
Page 23 and 24: Generalized EFP2 MethodGeneralized
Page 25 and 26: Fragment Molecular OrbitalDivide up
Page 27 and 28: FMOCan also add in electron correla
Page 29 and 30: Applications of FMO!""#$%&'$()*+(,+
Page 31 and 32: Running GAMESSGAMESS runs onAny Uni
Page 33 and 34: GAMESS Input fileInput files are mo
Page 35 and 36: Some key groups$SYSTEM group:TIMLIM
Page 37 and 38: Some key groups$CONTRLRuntyp= (type
Page 42 and 43: Some key groups$Data - continuedRep
Page 44 and 45: GAMESS outputThe log file output is
Page 46 and 47: GAMESS outputYou will need to look
Page 48 and 49: VisualizationA number of programs c
Page 50 and 51: AcknowledgmentsMark GordonDmitri Fe

Quantum Chemistry with GAMESS - Materials Computation Center

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