Multiwfn forum / SCS-MP2 versus MP2

Re: SCS-MP2 versus MP2

dummy@example.com (saeed_E) — Mon, 13 Mar 2023 16:45:46 +0000

Dear Tian,

Many many thanks for your kind attention to make me guide with your highly valuable comments.

Sincerely yours,
Saeed

Re: SCS-MP2 versus MP2

dummy@example.com (sobereva) — Mon, 13 Mar 2023 11:47:21 +0000

Dear Saeed,

SCS-MP2 has much better performance in calculating reaction energies, see its original paper. However, SCS-MP2 is evidently poorer than popular double-hybrid functionals, therefore currently SCS-MP2 is not useful.

SCS-MP2 has worse accuracy in studying weak interactions. In addition, it was found that accuracy of evaluating reaction barrier is somewhat deteriorated compared to MP2.

Best,

Tian

SCS-MP2 versus MP2

dummy@example.com (saeed_E) — Sun, 12 Mar 2023 10:19:56 +0000

Dear Tian,

Could you please let me know what is the advantage(s) of SCS-MP2 method with respect to the MP2 one? For instance, what is advantage of a SCS-MP2 wavefunction with respect to the MP2 wavafunction? Can we claim the SCS-MP2 geometry and energy is more accurate than the MP2 geometry and energy?
Finally, which of SCS-MP2 and MP2 takes into account the "electron correlation" and "dispersion effect" in a more accurate manner?

In advance, too many thanks for your kind attention and, valuable time and energy.

Sincerely yours,
Saeed