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Re^2: Spin-orbit coupling at DFT level


Hi Alex,

Thanks for your reply.
Can I have one more question about the output CI spin-orbit calculations?
What does the term of "I" represent in the HSO intergrals, for example, =      0.0000 +    114.3851*I  (cm-1).


Roy Tien

On Sun Jul 27 '14 2:02pm, Alex Granovsky wrote

>no, spin-orbit DFT is not supported by Firefly.
>Spin-orbit computations are only available for CI and MCSCF at present.

>Kind regards,
>Alex Granovsky
>On Sat Jul 26 '14 8:48pm, TianY wrote
>>Hi All,

>>Is Firefly capable of doing spin-orbit coupling interactions at DFT level? If it does, could you please provide me an example to do that?
>>Thank you in advance.


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