NPA with spin-orbit wave function?

NPA with spin-orbit wave function?

Postby wrabanalleon » Tue May 08, 2018 1:14 pm

Dear NBO experts,
I would like to know if it is possible to perform a NPA analysis from a spin-orbit wave function obtained with the ADF program.
Sincerely yours,
Walter Rabanal
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Re: NPA with spin-orbit wave function?

Postby ericg » Tue May 08, 2018 9:20 pm

Walter,

I suspect that it is possible. However, I have not attempted a spin-orbit calculation with ADF and NBO. You might contact the ADF team for a more definitive answer.

Eric
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