From owner-chemistry@ccl.net Sun Jan 22 12:15:00 2012 From: "Kenneth Ruud kenneth.ruud!=!uit.no" To: CCL Subject: CCL:G: SA/CASSCF Message-Id: <-46182-120122024850-27848-Mnthp+TvdBmDsvvzrnyGOQ|a|server.ccl.net> X-Original-From: Kenneth Ruud Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Sun, 22 Jan 2012 08:48:42 +0100 Mime-Version: 1.0 (Apple Message framework v936) Sent to CCL by: Kenneth Ruud [kenneth.ruud . uit.no] Please note that Dalton would not be able to do state-average CASSCF calculations. Best regards, Kenneth Kenneth Ruud Director, CTCC President, Norwegian Chemical Society Telephone: +47 77623101 http://www.ctcc.no/people/ruud On Jan 21, 2012, at 1:11 PM, Robert Perkins cclnanolab=-=gmail.com wrote: > Hello: > I would like to do CASSCF or state-averaged CASSCF calculations on > large molecules. Which of the Gaussian, Gamess, or Dalton do you > recommend? > > Thanks > RP From owner-chemistry@ccl.net Sun Jan 22 23:08:00 2012 From: "LIka SS Sx likas87- -gmail.com" To: CCL Subject: CCL:G: Using B half and half functionals in Gaussian 03 Message-Id: <-46183-120122212705-8165-BM3WbNbMTTeij+PkqXNlGQ(-)server.ccl.net> X-Original-From: "LIka SS Sx" Date: Sun, 22 Jan 2012 21:27:03 -0500 Sent to CCL by: "LIka SS Sx" [likas87!=!gmail.com] Hi all, does anyone know how to define soma BH functionals, for exampla BHPW91 or BHP86, in Gaussian 03? It seems that there aren't keywords for these functionals, but as I can see they are widely used. I hope somebody can help me. Thanks in advance, Lika