From owner-chemistry@ccl.net Tue Jul  8 15:23:00 2008
From: "ysubboti..ucalgary.ca" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL: Sulfur basis set
Message-Id: <-37317-080708144656-18770-g1+awv9xGYHVSQVScouMSA::server.ccl.net>
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Date: Tue, 8 Jul 2008 11:54:41 -0600 (MDT)
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Sent to CCL by: ysubboti|,|ucalgary.ca
Hello Thiago,
I have faced this problem too sometime ago. But in my case I also had to
analyze the density. And I still don't know a correct answer on the
question what basis set is better to calculate sulphur containing
compounds.
I have found one paper about sulphur basis sets with some comparison. But
this paper is very old (1982), so basis sets are simple. The highest level
was 6-31G*:
Ab initio calculations on sulfur-containing compounds. I. Uniform quality
basis sets for sulfur: Total energies and geometries of H2S
R. A. Poirier , R. Daudel , P. G. Mezey , I. G. Csizmadia

http://www3.interscience.wiley.com/journal/109575791/abstract
International Journal of Quantum Chemistry
Volume 21, Issue 5 , Pages 799 - 811

And do you mind to post the final summary with all feedbacks you receive
for this topic?  I will appreciate it.
My best,
Julia Subbotina, PhD
University of Calgary


>
> Sent to CCL by: "Thiago  Correra" [tcorrera(-)iq.usp.br]
> Dear CCL subscribers,
>
> I'm wondering if there's not some review or any other information about
> sulfur basis set.
> I want to model conformational transition states for C=S bond containing
> heterocyclic compounds, and I don't know if the 6-311+G(d,p) is a good
> choice.
> There are about 40 atoms in those compounds, and 5 of them are heavy, like
> sulfur and clorine, so please, be gentle.
> Thanks in advance,
>
> Thiago Correra - tcorrera#iq.usp.br
> Instituto de Qumica, Universidade de So Paulo - Brasil.>
>
>
>