[molpro-user] numerical gradient after SA-CASSCF

andrzeja at chemia.uj.edu.pl andrzeja at chemia.uj.edu.pl
Mon Apr 11 12:48:26 BST 2011

Dear Molpro Users

I have been trying to do geometry optimization for second root from the
state-average CASSCF calculations, using numerical gradient procedure.

However, it is unclear for me how one should specify the correct root,
because the manual says that one should put save,grad=-1 in the multi
section of the input, without any further options...

Also, when I do that, the program generates the displacements and crashes
without any error message...

I would greatly appreciate some help and clarification on the matter
Marcin Andrzejak

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