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D-PCM parameters for MeCN

olgerdovich
olgerdovich@yandex.ru


Dear collegues,

Could you, please, give me reliable reference regarding parameters to use in D-PCM for acetonitrile? Unfortunatelly, this solvent is not given as a preset of its parameters for SOLVNT variable of $PCM group (as manual says), and the only parameter I have is its dielectric permitivity.

And one more question: is DPCM the only option for geometry optimization within a solution model? What about possibility to do this within CPCM (and COSMO as a particular case) as of today and in future?

Thanks in advance


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