Subject: PCM calculations..

From: <[email-masked]>
Date: Mon, 20 Oct 1997 00:29:00 -0400 (EDT)

Hi, folks. Got a few questions concerning PCM for solvation effect,
I'd appreciate any comments from the experts ouut there. 

1. What would be a reasonable value for the # of points per atomic sphere?
>From one paper by Frisch et al., a value of 2000 is recommanded, I wonder
if this is the case in general?

2. In a recent CPL paper by Tomasi et al., a new implementation of PCM,
the so-called PCM/DIR has been reported. ANy one has any experience with
it? or at least how to get it? 

3. Is there any new development in the gradient calculations with PCM
recently? Or, any other methods has analytical gradients? (besides
Truhlar's g-Born and Troung's GCOSMO)

4. In several papers by Tomasi et al.,the SCIPCM of Frisch et al. was
shown to be not as accurate for charged solute as for neutral ones, I
wonder if any one has similar experience on this issue? 

5. Finally, I'd appreciate any comments on solvation effect calculations
of highly charged systems. 

Thanks! I'll summerize.

______________________________________________________________

Qiang Cui
Dept. of Chem. Emory Univ.         508 Webster Dr. Apt.#2
Atlanta, GA 30322.                 Decatur, GA 30033.
(404)-727-2381                     (404)-636-6149

http://tswww.cc.emory.edu/~qcui
______________________________________________________________