Quantum Chemistry with GAMESS - Materials Computation Center

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<strong>GAMESS</strong> outputThe log file output is intended to be human readable:--------------------------RHF SCF CALCULATION--------------------------NUCLEAR ENERGY = 8.9064898741MAXIT = 30 NPUNCH= 2EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=FDENSITY MATRIX CONV= 1.00E-05MEMORY REQUIRED FOR RHF STEP= 30441 WORDS.ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR1 0 0 -74.7936151096 -74.7936151096 .595010038 .0000000002 1 0 -74.9519661838 -.1583510742 .180249713 .000000000...11 6 0 -74.9659012167 -.0000000014 .000018538 .00000000012 7 0 -74.9659012170 -.0000000003 .000008228 .00000000013 8 0 -74.9659012171 -.0000000001 .000003650 .000000000-----------------DENSITY CONVERGED-----------------TIME TO FORM FOCK OPERATORS= .0 SECONDS ( .0 SEC/ITER)TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER)FINAL RHF ENERGY IS-74.9659012171 AFTER 13 ITERATIONS
The Dat fileThe dat file contains formatted numerical data.Useful, sometimes required for restarts.Contains items such as:MO Vectors ($VEC)Gradient ($GRAD) and Hessian ($HESS)When copying a group make sure you copyeverything from the beginning $ sign through thecorresponding $END.
Page 1 and 2: Quantum Chemistrywith GAMESSBrett M
Page 3 and 4: GAMESSGeneral Atomic and Molecular
Page 5 and 6: GAMESS PeopleGAMESS is a product of
Page 7 and 8: GAMESS ParallelizationBegan in 1991
Page 9 and 10: DDIwith high performance and potent
Page 11 and 12: Program CapabilitiesEnergy-related
Page 13 and 14: Program CapabilitiesEnergy-related
Page 15 and 16: Program CapabilitiesInterpretive to
Page 17 and 18: Current CapabilitiesSCF TypeRun Typ
Page 19 and 20: General Effective Fragment Potentia
Page 21 and 22: Hartree Fock based EFPInteraction e
Page 23 and 24: Generalized EFP2 MethodGeneralized
Page 25 and 26: Fragment Molecular OrbitalDivide up
Page 27 and 28: FMOCan also add in electron correla
Page 29 and 30: Applications of FMO!""#$%&'$()*+(,+
Page 31 and 32: Running GAMESSGAMESS runs onAny Uni
Page 33 and 34: GAMESS Input fileInput files are mo
Page 35 and 36: Some key groups$SYSTEM group:TIMLIM
Page 37 and 38: Some key groups$CONTRLRuntyp= (type
Page 40 and 41: Some key groups$BASIS - Used to sel
Page 42 and 43: Some key groups$Data - continuedRep
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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