CCL: Sulfur basis set

 Sent to CCL by: "Jason D'Acchioli" [jdacchio###gmail.com]
 Djordje,
 	You also need to worry about diffuse functions on sulfur. A 6-31+G* or 6-311+G*
 would be better choices.
 Best wishes,
 Jason
 On Dec 14, 2011, at 8:29 AM, Djordje Francuski djordjef:imgge.bg.ac.rs wrote:
 >
 > Sent to CCL by: "Djordje Francuski" [djordjef(a)imgge.bg.ac.rs]
 > Dear CCL subscribers,
 >
 > I am trying to theoretically model the deformation density in
 > thiosemicarbazide, concentrating on the density around sulfur.
 > I am using the Crystal09 program and basis sets from the Basis set
 > exchange. I hoped more complex Basis sets than 6-21 might bring up the
 > deformation density around sulfur, as I see it in experimental data,
 > but there is not much improvement there.
 > I am hoping someone has an advice if applying more complex basis sets would
 > yield better results in this case and which basis set I should try? I
 > already tried 6-311G* but without much improvement.
 >
 > Looking through the archive on the ccl page I found only people asking
 about
 > an appropriate sulphur basis set but no hint on which one to use.
 > Any paper you might suggest for reading on the subject of sulfur basis set
 > would be also welcome.
 >
 > Thanks in advance,
 > Djordje>
 >
 *******************************************
 Jason D'Acchioli
 Assistant Professor of Chemistry
 University of Wisconsin-Stevens Point
 2001 Fourth Avenue
 Stevens Point, WI 54481
 http://chemdac.uwsp.edu