Posted by David Robinson on February 10, 2008 at 18:21:45:
In Reply to: Re: Freezing CI coefficients posted by Per Åke Malmqvist on February 07, 2008 at 16:27:42:
Hi,
It's for a difficult excited state CASSCF (state optimized). Sometimes freezing CI coefficients helps the orbital optimizer to take a 'good step' - I realise that I'm probably trying too hard to get state-optimized orbitals and should probably resort to state-averaged!
David