Quantum Chemistry with GAMESS - Materials Computation Center

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Program CapabilitiesQM/MM MethodsEffective fragment potential (EFP) method forCluster studies of liquidsCluster studies of solvent effectsInterfaced <strong>with</strong> continuum methods for study ofliquids and solvation in bulkCovalent link for study of enzymes, proteins,materialsSIMOMM: QM/MM method for surface chemistryQM part can be any method in <strong>GAMESS</strong>MM part from Tinker (Jay Ponder)16
Current CapabilitiesSCF TypeRun Type RHF ROHF UHF GVB MCSCFEnergy CDFP CDP CDP CDP CDFPAnalytic Gradient CDFP CDP CDP CDP CDFPNumerical Hessian CDP CDP CDP CDP CDPAnalytic Hessian CDP CDP - CDP CDPMP2 energy CDFP CDP CDP - CPMP2 gradient CDFP DP CDP - -CC Energy CDF - - - -EOMCCCDCI energy CDP CDP - CDP CDPCI gradient CD - - - -DFT energy CDFP CDP CDP - -DFT gradient CDFP CDP CDP - -MOPAC Energy yes yes yes yes -MOPAC gradient yes yes yes - -C= conventional storage of AO integrals on diskD= direct evaluation of AO integralsF= Fragment Molecular Orbital enabledP= parallel execution17
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: Program CapabilitiesInterpretive to
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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