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Re: EFP in MCSCF calculations

Alex Granovsky
gran@classic.chem.msu.su


Dear Evgeniy,

Sorry for the delayed reply.

  Comment on MCSCF is still relevant for state-averaged MCSCF
calculations, because computed reaction field as well as gradients
on fragments corresponds to state-averaged density matrices
i.e. they are not state-specific . This is a known limitation of
present Firefly's EFP code which will be removed in future versions.

 As to DFT, sure it is possible to use it with EFP.


Kind regards,
Alex Granovsky

On Thu Apr 14 '16 4:23pm, GrEv wrote
------------------------------------
>Hello,

>I am interested in EFP calculations. As the manual says one can use EFP with SCFTYPE=RHF, MCSCF. At the same time, there is a comment that EFP with MCSCF is "a grey area". Is this comment still relevant? Also I guess one can use EFP with DFT, can't one?

>Best regards,
>Evgeniy


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