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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?
Sat Nov 10 '12 2:48pm
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