Multiwfn forum / SAPT calculations in solvent

Re: SAPT calculations in solvent

dummy@example.com (saeed_E) — Tue, 10 Dec 2024 22:17:28 +0000

Dear Tian,
Too many thanks for your highly valuable guidance.
If possible, to avoid any confusing and taking your valuable time again, please let me know how I can reach this purpose through a few more clarification or a simple example.

Sincerely,
Saeed

Re: SAPT calculations in solvent

dummy@example.com (sobereva) — Tue, 10 Dec 2024 22:11:44 +0000

Dear Saeed,

Solvation effect both affects intermolecular interaction energy at a given geometry, and the energy variation due to solvent-induced geometry change. You can separately discuss contributions from the two parts.
Best,

Tian

SAPT calculations in solvent

dummy@example.com (saeed_E) — Tue, 10 Dec 2024 08:47:58 +0000

Dear Tian,
Please suppose one is going to compare SAPT results in gas and in a given solvent to figure out impact of solvent on the intermolecular interactions. It seems, to consider solvent effects, one can re-optimize gas phase geometry in the presence of given solvent (using SCRF keyword) and, then, this geometry is used for SAPT calculation but in the gas phase (without SCRF keyword). In fact, solvent effects are considered through gas phase geometry changes happen due to presence of solvent. Seemingly, this is the only way to include solvent effects in the SAPT calculations. Do you agree with me?

Sincerely,
Saeed