[molpro-user] energy gradient of MR-SO-CISD wavefunction

[Jeong Sik Lim]

Dear all,

 

So far, I am doing spin-orbit calculation using ECP. But I am not sure about
that energy gradient of MR-SO-CISD wavefunction of specific interested state
can be abstracted for geometry optimization? If does, please inform me how
to do.

 

Thank you so much.

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