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Re: Question on TDDFT/PCM

Alexandra Freidzon

The difference between equilibrium and nonequilibrium solvation is in that the program uses EPS (static dielectric constant) or EPSINF (frequency-dependent dielectric constant at infinite frequency) for solvent response. EPS indirectly includes slow molecular solvent relaxation, while EPSINF includes only the fast electronic relaxation. Obviously, for vertical transitions, only the fast part should be used. I performed some tests and found that Firefly uses EPS, i.e., both fast and slow relaxation for vertical spectra, which is incorrect. This holds for both D-PCM and C-PCM models implemented in Firefly.

On Sun Aug 16 '20 4:32pm, Fumihito Mohri wrote
>Dear Firefly users,
> I have questions on TDDFT/PCM in Firefly8.2.0.  When a vertical excitation or emission calculation is carried out with TDDFT under PCM such as $PCM SOLVNT=WATER $END, is non-equilibrium calculation for the solvent (here, water) done?  

>Best regards,
>F. Mohri

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