Haining,
> My next question is that how should I set the VdW radii for Fe in
> Gaussian calculation. Is it 1.8 as default in RED?
We set the Fe radius to 1.8 in R.E.D. for Gaussian by analogy to what
is used in GAMESS-US & PC-GAMESS. This can be obviously changed in the
R.E.D. source code: See R.E.D.-III.2 lines 1705-1702.
regards, Francois
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Received on Mon Sep 14 2009 - 11:48:04 PDT
