From owner-chemistry@ccl.net Wed Dec 14 10:20:01 2011
From: "Djordje Francuski djordjef:imgge.bg.ac.rs" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL: Sulfur basis set
Message-Id: <-46031-111214092920-27552-Meeuiruwx+L00SgORBgwGg]![server.ccl.net>
X-Original-From: "Djordje Francuski" <djordjef-x-imgge.bg.ac.rs>
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Date: Wed, 14 Dec 2011 15:29:05 +0100 (CET)
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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