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saeed_E

Member

Registered: 2019-12-21

Posts: 244

A very very short statement requiring your valuable attention

Dear Tian,
Please, if possible, give me only 1-2 minutes of your highly valuable time and let me know whether or not the below statement is correct. Otherwise, please make any correction if is needed:

"Similar to the widely employed PCM, SMD solvation model also takes into account different contributions such as long-range electrostatic polarization and treats short-range effects due to cavitaion, dispersion, and solvent's structure (non-electrostatic effects) in a much more effective manner than the PCM".

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: A very very short statement requiring your valuable attention

Not correct.

SMD has polar and nonpolar parts. In Gaussian, the polar part of SMD is identical to IEFPCM (the best variant of PCM, and it is the default method when scrf keyword is used). The only advantage of SMD compared to IEFPCM is that SMD explicitly defined nonpolar part, which has important contribution to accurately evaluation of solvation free energy, especially for solute and solvent with low polarity.

saeed_E

Member

Registered: 2019-12-21

Posts: 244

Re: A very very short statement requiring your valuable attention

Dear Tian,
Too many thanks for your kind attention providing complete, exact, and highly informative comments, my nice friend.

Yours sincerely,
Saeed