From owner-chemistry@ccl.net Thu Nov 17 10:11:00 2011 From: "Saman Mandegar mandegar_saman::yahoo.com" To: CCL Subject: CCL: StateAveraged CASSCF calculations Message-Id: <-45891-111117100816-9216-1UUDijLvccfrVJX/Tu2A2Q*server.ccl.net> X-Original-From: "Saman Mandegar" Date: Thu, 17 Nov 2011 10:08:13 -0500 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