Alex Granovsky
gran@classic.chem.msu.su
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
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>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.
>Roy