Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 86

Dynamical weighting in RASSCF

Dear Users,

I want to do a state-average RASSCF calculation where weights for a set of states are given by Boltzmann distribution.

The code would start with the input weights, as usual, but then, after each iteration, it would recalculate the weights, and, hopefully, converge.

I assume this can be a simple hack to the current code, and there are ways to do this without hacking.   

Was this in any form already implemented? Any undocumented keywords maybe? If not - which file should I hack?

Thank you