Subject: Re: CCL:PCM with MP2

From: Guido Germano <[email-masked]>
Date: Thu, 6 May 1999 02:36:11 +0100

On Sat, 13 Mar 1999, Peter Varnai wrote to [email-masked]:

> Has anyone succeeded in calculating PCM solvation
> energy with MP2 density? According to the gaussian98
> manual it is possible...

The "EUMP2" energy I got is the same both when scrf=pcm,etc. is in the
command line and when it isn't. Also according to the g94 manual PCM and
MP2 are available together: I think it's an old documentation bug.
Btw this is not the only sloppy point of the g98 manual about the PCM 
method: e.g. only a few of the variables that can be set with the "read"
option are actually listed. To find out the true capabilities of the
program you must open the source code and know Italian. :-O

Guido Germano

University of Bristol, England
tel. +44-117-928 8755, fax +44-117-9255624
http://www.phy.bris.ac.uk/staff/germano_g.html