Re: How to specify 6-311++G** basis set using gamess

[uccatvm <uccatvm : at : UCL.ac.uk>]

Hi Paulo,
 > I am trying to use previously optimized geometries in g94 with HF method
 and
 > 6-311++G** basis set
 > as input to gamess calculations, namely morokuma analysis.
 > The basis specified in gamess is as follows:
 >
 > $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE.
 > POLAR=POPN311 $END
 >
 > That should be equivalent to the basis set used in gaussian94. In reality,
 I
 > get:
 >
 > GAMESS: TOTAL NUMBER OF BASIS FUNCTIONS     =   37
 >
 > G94: 36 basis functions
 >
 I assume the difference is caused by GAMESS using cartesian instead of
 spherical harmonic basis functions (i.e., 6 instead of 5 d functions).
 AFAIK, GAMESS version 6.2 allows the use of sperical harmonic basis functions,
 but I think previous versions don't.
 hope that helps,
 Tanja
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