[molpro-user] AIMS with general contracted basis set

[Andy May]

Gabriel,

Please see this previous post for advice on the error that you see:

http://www.molpro.net/pipermail/molpro-user/2011-April/004310.html

Best wishes,

Andy

On 19/04/14 12:57, Gabriel Freitas wrote:
> Dear molpro users/developers,
>
> I'm trying to perform AIMS multi-state CASSCF calculations with
> generally contracted basis set, which crashes with the message:
> /
>   GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS
>
>   Please try with segmented basis set/
>
> I was able to perform CASSCF excited state geometry optimization using
> {RS2;noexc;state X.Y}, but I'm not sure how to do this when using
> diabatic orbitals and several state couplings.
>
> Could anyone help me?
>
> Best regards,
>
> Gabriel
>
>
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