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saeed_E

Member

Registered: 2019-12-21

Posts: 244

BSSE correction, which one of SCF or correlation portion is affected?

Dear Tian,

I saw the below question in RG which seems to be interesting if is paid attention. This question attracted my attention, as well. I do not know whether such a question is basically correct and logical. Seemingly, the researcher wants to know which part of energy (SCF or correlation portion) is corrected for BSSE. Please, if possible, let me know your highly valuable opinion about this question.

In advance, too many thanks for your kindness.

Sincerely,
Saeed
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By Ossame Abdeen(https://www.researchgate.net/topics):

In GAMESS SCF-MI (self-consistent field-molecular interaction) method that makes a correction to the BSSE (basis set superposition error), it is said in GAMESS documentation that this method does not work at correlated levels such as MP and DFT levels.
I have previously carried out calculations with Gaussian09 at MP2 levels with BSSE corrections.
My question is:
are BSSE values in GAMESS and Gaussian necessarily limited to HF levels of calculations and the values are used after that in the correlated levels of calculations?
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Last edited by saeed_E (2021-12-02 10:49:24)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: BSSE correction, which one of SCF or correlation portion is affected?

BSSE problem exists for both HF energy and correlation energy if you calculate interaction energy in supramolecular manner, therefore counterpoise correction for solving BSSE problem is also meaningful for post-HF methods.

saeed_E

Member

Registered: 2019-12-21

Posts: 244

Re: BSSE correction, which one of SCF or correlation portion is affected?

Dear Tian,
Thank you very very much.

Sincerely,
Saeed