CCL: Sulfur basis set

 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.>
 >
 >
 >