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To instruct PC-Gamess to use Møller-Plesset-Perturbation in Second Order

we have to add MPLEVL=2 in $CONTRL group.

Examples-MPx & DFT

$CONTRL SCFTYP=RHF MPLEVL=2 RUNTYP=OPTIMIZE $END

$SYSTEM MWORDS=10 $END

$BASIS GBASIS=N21 NGAUSS=3 $END

$DATA

MP2 Calculation

C 6.0 0.0 0.0 0.0

H 1.0 1.0 1.0 1.0

$END

Higher MP Level are supported for single-point calculations.

To instruct PC-Gamess to use DFT method like B3LYP we have to change

our input file in that way.

$CONTRL SCFTYP=RHF DFTTYP=B3LYP RUNTYP=OPTIMIZE $END

$SYSTEM MWORDS=10 $END

$BASIS GBASIS=N21 NGAUSS=3 $END

$DATA

Using B3LYP

C 6.0 0.0 0.0 0.0

H 1.0 1.0 1.0 1.0

$END

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MaxIT Classic Manual do Utilizador Página 31