Subject: solvent in ipcm

From: Jamal Uddin <[email-masked]>
Date: Wed, 19 Dec 2001 14:28:51 -0600 (CST)

Dear Folks,

I am trying to perform some solvation (SCRF) calculations using Gaussian
98. When I try to use isodensity PCM (IPCM) model with Benzene as the
solvent, the calculation is done with Water instead of Benzene. I failed
to change the solvent using all possible options including NonStd route
card. Did anyone encounter this problem? This problem does not exist with
other models such as SCIPCM, PCM or CPCM. I would appreciate of someone
can help me with this. Thank you.

Sincerely Yours,

Jamal

---------------------------------
Jamal Uddin
Department of Chemistry
University of Wisconsin-Madison

---

From: <[email-masked]>
Date: Wed, 19 Dec 2001 18:44:38 -0800

Dear Folks,

I would like to thank the following persons who replied my question 
about choosing solvents in SCRF=IPCM calculations. 

	Nicolas Saettel of University of Notre Dame

	<color><param>0100,0100,0100</param>Professor Ronald R. Sauers, </color>The State University of New Jersey

	<color><param>0100,0100,0100</param>Hua-Jun Fan of Texas A&M University

The </color>Sovent=XXX (Benzene in my case) keyword is not recognized 
in the SCRF=IPCM calculations unlike PCM, or SCI-PCM models

either in the route section or along with READ option. The trick is, 
one needs to put the dielectric constant (just the number) after a 
blank line of the molecular geometry specification.

Sincerely,

Jamal Uddin

Department of Chemistry

<nofill>