From owner-chemistry@ccl.net Wed Dec 14 10:54:01 2011 From: "Jason D Acchioli jdacchio]*[gmail.com" To: CCL Subject: CCL: Sulfur basis set Message-Id: <-46032-111214104429-10489-uYbbINyfkHbuVuB4TN8kjg+/-server.ccl.net> X-Original-From: "Jason D'Acchioli" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Wed, 14 Dec 2011 09:44:13 -0600 Mime-Version: 1.0 (Apple Message framework v1251.1) 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