Quantum Chemistry with GAMESS - Materials Computation Center

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Program CapabilitiesTypes of wavefunctionsHartree-Fock (RHF, ROHF, UHF, GVB)CASSCFCI, MRCICoupled cluster methods (closed shells)Second order perturbation theoryMP2 (closed shells)ROMP2 (spin-correct open shells)UMP2 (unrestricted open shellsMCQDPT(CASSCF - MRMP2)Localized orbitals (SCF, MCSCF)10
Program CapabilitiesEnergy-related propertiesTotal energy as function of nuclear coordinates (PES):All wavefunction typesAnalytic energy gradientRHF, ROHF, UHF, MCSCF, CI, MP2, UMP2,DFTROMP2 in progressAnalytic hessianRHF, ROHF, TCSCF/GVBMCSCF just completed11
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: DDIwith high performance and potent
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 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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