Quantum Chemistry with GAMESS - Materials Computation Center

More documents

Recommendations

Info

General Effective Fragment PotentialEffective Fragment PotentialSystem is divided intoSystem is divided intoan ab initio region region for the for “solute” the “solute” and anda fragment region for the for solvent the solvent molecules. molecules.E = Eab initio + Einteraction1020
Hartree Fock based EFPInteraction energy consists of : electrostatic, polarizationand exchange repulsion/charge transfer termEinteraction= Ecoulomb + Epolarization + Eexchange repulsion/charge transferKE interaction= ! V Elec k(µ,s) + V Pol Re! l(µ,s) + ! V p m(µ, s)k =1Hartree Fock based EFPLl =1Mm =1DistributedMultipolar expansionLMO polarizabilityexpansionFit to FunctionalForm1221
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: General Effective Fragment Potentia
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

Create successful ePaper yourself

Delete template?

Save as template?