[molpro-user] SA-CASSCF optimisation with ALASKA
gonon.benjamin at hotmail.fr
Fri Jun 6 14:04:46 BST 2014
Dear Molpro Users and Developers
I'm actually encountering a problem in performing optimization with state specific gradient including cpmcscf. If i well understand Molpro Manual, this need to include a CPMCSCF card in MCSCF group and use ALASKA gradient code (supposed to be the default)
I think i did this well:
***,Benzopyran lvtz m0 from tzvp_ff8_m0
O 1.3386479151 0.2499265339 1.1131472650
C 0.6499269329 0.0480810420 -0.0369450521
H 2.4512551180 -0.0836659930 -1.1693504673
Unfortunately this doesn't seem to work and get me this too relevant error lines in output:
VARIABLE ALASKA UNDEFINED, ASSUMING 0
GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS
This is showing the ALASKA gradinet code is note used here. I read somewhere (maybe in Manual) Alaska didn't work with frozen core but my core orbitals are not frozen, so i don't know where does it come from.
I know the same gradient can be computed using the rs2 program and that's probably what i will do in the end. But i would prefer to use this straight method than use rs2 code, as i will need to compute non-adiabatic coupling and optimize conical intersection.
Thank you for your help,
Institut Charles GERHARDT - CNRS 5253
Université Montpellier 2 - Bât.15 - CC 1501
Place Eugène Bataillon
34 095 Montpellier Cedex
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