Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 237

SCS-MP2 versus MP2

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: SCS-MP2 versus MP2

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

saeed_E

Member

Registered: 2019-12-21

Posts: 237

Re: SCS-MP2 versus MP2

Dear Tian,

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

Sincerely yours,
Saeed