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Re^3: Spin-orbit coupling at DFT level

Alex Granovsky
gran@classic.chem.msu.su


Hi Roy,

I is the imaginary unit. Matrix elements of HSO are complex numbers
so that there exist real and imaginary parts of < HSO >.  

Kind regards,
Alex Granovsky



On Fri Aug 1 '14 11:43am, TianY wrote
-------------------------------------
>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).

>Thanks.

>Roy Tien
>
>
>On Sun Jul 27 '14 2:02pm, Alex Granovsky wrote
>----------------------------------------------
>>Hi,

>>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.

>>>Roy

[ This message was edited on Fri Aug 1 '14 at 3:08pm by the author ]


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