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Re: PCM/TDDFT Help

Alex Granovsky
gran@classic.chem.msu.su


Dear Arshad,

what is the type of PCM-TDDFT you are interested in?
Is this relaxed or unrelaxed PCM-TDDFT?

Firefly is only capable to perform either fully unrelaxed PCM-TDDFT
(for vertical excitation spectra) or fully relaxed PCM-TDDFT
(for vertical emission spectra).

You need to specify RSOLV and EPS for these calculations.
There is no need to specify EPSINF.

Kind regards,
Alex Granovsky



On Sat Nov 10 '12 2:48pm, Arshad Mehmood wrote
----------------------------------------------
>Dear Sir,
>I want to run TDDFT (excitation) on Cobalamin (vitamin B12 ) in various solvents i.e. PCM-TDDFT. Which parameters of solvent I have to put in $pcm in input file? Only RSOLV and EPS? or EPSINF also?

>And can you recommend any gui which can support solvent parameters for input?

>Regards,


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