From owner-chemistry@ccl.net Sun Mar 4 03:41:00 2007 From: "Jerome Kieffer jerome.Kieffer/a\terre-adelie.org" To: CCL Subject: CCL: periodic system with helical symmetry Message-Id: <-33727-070228174343-3927-HYdNtXetJS2ps197Pd3RZA ~ server.ccl.net> X-Original-From: Jerome Kieffer Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15 Date: Wed, 28 Feb 2007 22:41:52 +0100 Mime-Version: 1.0 Sent to CCL by: Jerome Kieffer [jerome.Kieffer!=!terre-adelie.org] On Sun, 25 Feb 2007 00:56:49 -0500 "Green Power powergreen-$-gmail.com" wrote: > Is there any program doing DFT calculation on periodic system with helical > symmetry? Thanks DFT on waveplanes basis set + ECP are common : http://dft.sandia.gov/Quest/DFT_codes.html -- Jérôme KIEFFER : http://www.terre-adelie.org À vélo, prendre une rue à contre-sens est moins dangeureux que prendre un boulevard dans le sens légal. À qui la faute ? From owner-chemistry@ccl.net Sun Mar 4 10:48:01 2007 From: "somayeh soleimani-amiri ssoleimani]^[modares.ac.ir" To: CCL Subject: CCL:G: casscf Message-Id: <-33728-070304065311-4065-Rr2nBPXEEHweJ14IE665pQ++server.ccl.net> X-Original-From: "somayeh soleimani-amiri" Date: Sun, 4 Mar 2007 06:53:08 -0500 Sent to CCL by: "somayeh soleimani-amiri" [ssoleimani/a\modares.ac.ir] Dear CCL'ers, I face the following four problems using CASSCF in Gaussian98: 1- I have assigned cas(6,6) for neutral N-CC-C-H molecules in singlet state (paired electrons on terminal nitrogen as well as carbon atoms). Have I assigned the right cas (6,6)? 2- Also, I have assigned cas(8,8) for neutral N-CC-C-H molecules in triplet and quinted states. Have I assigned the right cas (8, 8)? 3-When I want to exchange my orbital from guess=only out put, which one do I have to change? I mean some orbital in active space are not efficient and we have to change them but we have some atoms in molecules that seem efficient which one we choose? 4- When I want to do casscf for open shell singlet which order I have to give? I don't have any experience with these types of calculations, Any suggestions or pointers to the literature would be welcome. Thanks in advance. Sincerely, Somayeh soleimani, tarbiatmodares university,Tehran, Iran E-mail: ssoleimani##modares.ac.ir