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Re: Can I study the effect of solvent dilution of my sample?

Michal P Krompiec
michal.krompiec@gmail.com


On Thu Jun 5 '14 9:13pm, Siddheshwar Chopra wrote
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>Dear Users,
>I want  to study the effect of solvent  addition to some nanoclusters on their absorption and electronic properties. Is it possible in FIREFLY? If yes then could you please send me some details on how to go about it?
>Do I need to optimize the ground state of my sample along with the solvent; if I want  to study absorption?

>Kind Regards,

1) Look up PCM in the manual. Moreover, there are quite a few recent (and less recent) reviews on this topic.
2) You normally do not include the solvent molecule in the calculation, the solvent is modelled as a "polarizable continuum" surrounding your molecule (solute). PCM method(s) are relatively easy to use (black-box). It is possible to include some solvent molecules around your solute, this is called explicit solvation and is considerably more difficult to do. You probably want to optimize the geometry of your solute in the simulated solvent environment, though.

Best wishes and good luck,
Michal


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