From owner-chemistry %-% at %-% ccl.net Thu Nov 17 11:56:01 2011 From: "Yavuz Dede dede|,|gazi.edu.tr" To: CCL Subject: CCL: StateAveraged CASSCF calculations Message-Id: <-45892-111117115325-21398-s6+p1fC1wbMPMvr+t8SAow|a|server.ccl.net> X-Original-From: Yavuz Dede Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 17 Nov 2011 18:53:06 +0200 MIME-Version: 1.0 Sent to CCL by: Yavuz Dede [dede_-_gazi.edu.tr] Saman, I've recently given the very first reference by Ruedenberg at CCL. See http://www.ccl.net/cca/archived-messages/11/11/03 Also on SA checking work of Jurgen Hinze can help. Moreover reviews of late Prof. Björn O. Roos, In Adv. Chem. Phys. are nice sources for CASSCF and CASPT2. As to the weighing factor, there is no exact answer, it needs experimentation; however one usually has no idea about proper weights beforehand and in those cases equal weights for all states is the first choice. But you have to be consistent in SAing among different species; i.e. use the same weight for all. BTW 4e in 3o is too small of an active space. Best, Yavuz On 17.11.2011 17:08, Saman Mandegar mandegar_saman::yahoo.com wrote: > Sent to CCL by: "Saman Mandegar" [mandegar_saman[]yahoo.com] > > Dear All, > > I would be very happy to have the ideas about state average calculations in CASSCF. I am not pretty sure why state average calculations are done. What is the reason? Why it is necessary for excited state computations? And how we determine the weighting factor for each state for example in SA3-CAS(4,3) calculation? Any help and pointer to literature is greatly appreciated. > > Regards, > Saman> > >