Subject: IPCM and SCIPCM

From: <[email-masked]>
Date: Mon, 15 Apr 1996 13:36:21 +0200 (DFT)

Dear members,

Could someone please explain to me the difference between the IPCM and
SCIPCM solvation models in Gaussian94, or could someone please give me
references that explain this difference?  I have read the Gaussian manual
which states that IPCM uses the isodensity surface for the cavity, while
SCIPCM uses a self-consistent cavity based on the isodensity surface, but
I am not sure what this means, nor why the single point calculation outputs
for these two models are so very different.

Also, I have only been able to optimize anionic structures at dielectrics of
5 or less using the SCIPCM model.  I would appreciate it if someone could
suggest ways to get these calculations to optimize at higher dielectric
constants.

Many thanks,

Jen
-- 
Jennifer Radkiewicz
Department of Chemistry
University of California, Los Angeles
email: [email-masked]