CCL: StateAveraged CASSCF calculations
- From: "Saman Mandegar"
- Subject: CCL: StateAveraged CASSCF calculations
- Date: Thu, 17 Nov 2011 10:08:13 -0500
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.