Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 285

Does M05-2X also need correction like M06-2X?

Dear Tian,
It is well known that M06-2X functional has already been somewhat corrected during parametrization. So, to include dispersion corrections into this functional, one just needs to use "em=gd3". Please let me know has M05-2X also already been corrected to some extent during parametrization. If so, to include dispersion corrections, this functional also needs "em=gd3" keyword. Do you agree and confirm this statement?

In addition, I am computing solvation energy for a set of compounds at M05-2X/6-31G(d) level together with SMD solvation model as recommended by Truhlar and, as you also confirmed in one of your highly valuable blog articles. Please let me know if there are any problems regarding the accuracy of these calculations.

Sincerely yours,
Saeed

Last edited by saeed_E (2025-03-05 02:15:05)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,928

Website

Re: Does M05-2X also need correction like M06-2X?

1 Agree

2 No problem

saeed_E

Member

Registered: 2019-12-21

Posts: 285

Re: Does M05-2X also need correction like M06-2X?

Dear Tian,
Too many thanks for your highly valuable and determining agreement and confirmation. In light of your highly valuable opinion, now I am ensured that my approach does not include any problem.

Sincerely,
Saeed