Subject: MEP with GAMESS or GAUSSIAN

From: Francois Dupradeau <[email-masked]>
Date: Fri, 26 Jan 2001 13:16:55 +0100

Dear All,

I got molecular electrostatic potential (MEP) for an optimized model using
GAMESS (based on the Connolly surface) in order to develop RESP charges.
Unfortunately, the RESP charges obtained from the GAMESS MEP are different
> from the published RESP charges (MEP obtained with GAUSSIAN). 
Does someone meet this problem ?

For me, it seems to depend on the molecule orientation of the OPTIMIZED
structure. I know that such problem was reported for CHELP/GAMESS (Woods et
al. J Comput Chem 1990).
Is there the same problem with the Connolly surface ?

Is there a way to get highly similar RESP charges with GAMESS/RESP than
those obtained with GAUSSIAN/RESP ?

Thanks a lot, 
Best regards,
Francois
 --
F.-Y. Dupradeau            
http://www.u-picardie.fr/UPIC/UPJV/recherche/labos/bpd/fyd.htm

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From: "Curt M. Breneman" <[email-masked]>
Date: Fri, 26 Jan 2001 12:32:44 -0500

> those obtained with GAUSSIAN/RESP ?

Folks,

This was the motivation for utilizing a higher point densities and using
a different sampling strategy in the CHELPG routine that's implemented
in Gaussian9x.

See:

Breneman, C.M. and Wiberg, K.B., "Determining Atom-Centered Monopoles
> from Molecular Electrostatic Potentials.  The Need for High Sampling
Density in Formamide Conformational Analysis",J. Comp. Chem.,
1990,11(3), p. 361-373.

Curt Breneman
RPI Chemistry