CCL: StateAveraged CASSCF calculations
- From: Yavuz Dede <dede*o*gazi.edu.tr>
- Subject: CCL: StateAveraged CASSCF calculations
- Date: Thu, 17 Nov 2011 18:53:06 +0200
Sent to CCL by: Yavuz Dede [dede_-_gazi.edu.tr]
I've recently given the very first reference by Ruedenberg at CCL. See
Also on SA checking work of Jurgen Hinze can help.
Moreover reviews of late Prof. Björn O. Roos, In Adv. Chem. Phys.
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.
On 17.11.2011 17:08, Saman Mandegar mandegar_saman::yahoo.com wrote:
Sent to CCL by: "Saman Mandegar" [mandegar_samanyahoo.com]
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.