Quantum Chemistry with GAMESS - Materials Computation Center

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EFP resultsgOH(r):EFP1/HF, EFP1/DFT, SPC/E62 waters1.81.61.41.2gOH(r)10.80.60.4EFP1/HFEFP1/DFTSPC/EExp (ND)0.200 1 2 3 4 5 6 7r (Angstroms)Exp (ND): Neutron Diffraction; Soper et. al.2222
Generalized EFP2 MethodGeneralized EFP2 MethodInteraction energy consists of : electrostatic, polarizationand exchange repulsion termEinteraction= Eelectostatic + Epolarization + Eexchange repulsionDistributedMultipolar expansionLMO polarizabilityexpansionFrom first principlesusing LMO overlaps2623
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: Hartree Fock based EFPInteraction e
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 40 and 41: Some key groups$BASIS - Used to sel
Page 42 and 43: Some key groups$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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