[molpro-user] numerical gradient after SA-CASSCF
kipeters at wsu.edu
Mon Apr 11 15:37:32 BST 2011
could you attach some input so that we can see what isn't working?
On Apr 11, 2011, at 4:48 AM, andrzeja at chemia.uj.edu.pl wrote:
> 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
> Molpro-user mailing list
> Molpro-user at molpro.net
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