Subject: Summary of SC-IPCM query

From: Jussi Eloranta <[email-masked]>
Date: Wed, 9 Jul 1997 22:05:42 +0300 (EET DST)

Dear netters,

Sometime ago I posted a query about references for the SC-IPCM method.
Here is the summary of the replies I got - thanks to all who replied.

It appears that currently there is no paper describing the SC-IPCM
method exactly, altough the references for the IPCM method reveal
most of the practical information.

Regards,

Jussi Eloranta

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My original posting:

Does anyone know references for the SCI-PCM solvent model as implemented
in Gaussian 94? The Gaussian manual gives four references which all are
under preparation and I was not able to find out if these have been published
now. "Exploring Chemistry with Electronic Structure Methods (2nd ed.)" also
points to one of these unpublished articles. Also a pointer to good review
article on the solvent models would be very helpful.

Answers:

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[email-masked] wrote:

An extensive review on solvation methods has been written by Tomasi et.al.
[1] , if merely an overview is desired consult instead Cramer & Truhlar
[2] .

 1.   Tomasi, J. and M. Persico, Molecular Interactions in Solution:  An
Overview of Methods Based on Continuous Distributions of the Solvent. Chem.
Rev., 1994. 94(7): p. 2027-2094.

2.    Cramer, C.J. and D.G. Truhlar, Development  and Biological
Applications of Quantum Mechanical Continuum Solvation Models, in
Quantitative Treatments of Solute/Solvent Interactions, P. Politzer and
J.S. Murray, Editors. Vol. 1. 1994, Elsevier Science B. V.: Amsterdam. p.
9-54.

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[email-masked] wrote:

	as far as i know there have still been no 'published' accounts
of the sci-pcm methods - though i assume that the theory will be very
similar to the "IPCM" method which has has a couple of published
references.(i don't have them handy but can get them if necessary -
they should be easy enough to locate).  Just out of interest i think there is
a paper coming out in the Aug. 15th edition of J.Chem.Phys. from the
lab of J. Tomasi which sets out a new definition of teh cavity surface
in the PCM model ( i think that it will be more akin to a connolley
type surface with concave parts.)

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[email-masked] wrote (loosely translated text):

I performed a literature search about SCIPCM about two weeks ago but
it appears that the publication is still in preparation. The situation is
rather strange because people are working with the model but no one can
look at the method more closely. People tend to use the Gaussian manual
or the "exploring chemistry with electronic structure methods" as a
reference for the method.

------------------------------

[email-masked] wrote:

Please check out JACS, 1996, 118, 5408 and the references cited on the
methodolgy section.

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