Acetonitrile in GAMESS.
I want to do DFT calculation including PCM model in Gamess, but I have problem to define that as a solvent.
As my best knowledge, there is many solvents in DMS table but I can't find any thing for acetonitrile.
Why not try to use SMD model? It has parametrization for acetonitrile. An excerpt from REFS.DOC follows:
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The SMD model gives an alternative set of such "CDS"
corrections, which are compatible with nuclear gradients:
see SMD=.TRUE. in $PCM. A more detailed description of SMD
is given in the paper cited below. The SMD solvent
parameters is described (as of 2010) in
http://comp.chem.umn.edu/solvation/mnsddb.pdf
This gives numerical parameters, all built into GAMESS, as
the various SOLX values, for SOLVNT=
ACETACID CLPROPAN PHOPH EGME E2PENTEN
ACETONE OCLTOLUE DPROAMIN MEACETAT PENTACET
ACETNTRL M-CRESOL DODECAN MEBNZATE PENTAMIN...
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