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Re: Circular dichroism with MRSCF

Alex Granovsky
gran@classic.chem.msu.su


Hi,

>I have two related questions:

>-can FF calculate CD spectra?
>-can it do that with multireference methods?

>I am asking because sometimes routine TDDFT methods are not good enough in accurately describing CD spectra

No, CD spectra are not available with current Firefly version.
They will be added soon both for TDDFT and for CASSCF/XMCQDPT2.

Regards,
Alex Granovsky


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