CCL: Sulfur basis set



 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