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saeed_E

Member

Registered: 2019-12-21

Posts: 284

Which basis set do you recommend for Transition metals-included specie

Dear Tian,

Good day! I hope you are doing well.

I remember you recommended TPSSh functional with D3(BJ) correction for geometry optimization and energetics study of transitional metal-included complexes. Please let me know which basis set you recommend in conjunction with this functional to reach the mentioned purpose. I have frequently seen, whenever possible, researchers use aug-cc-pVTZ basis set. Do you agree with this basis set? It seems DFT functionals display the best performance in conjunction with def2-series bases while post-HF ones are better work with cc-bases.

Sincerely,
Saeed

Last edited by saeed_E (2025-02-13 13:20:37)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,927

Website

Re: Which basis set do you recommend for Transition metals-included specie

Dear Saeed,

At least use def2-SVP for geometry optimization, and at least def2-TZVP for energy calculation. For double-hybrid functionals, better basis set can be used, for example, def-TZVP or def2-TZVP(-f) for geometry optimization and def2-QZVP or def2-QZVP(-g) for energy calculation.

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 284

Re: Which basis set do you recommend for Transition metals-included specie

Dear Tian,
Thank you very much for your kind attention to guide me, like always, in the best possible manner.
Could you please let me know what (-f) means in this basis set and how such a basis set can be reached (or constructed)? I did not find this basis in the "BSE.org". I have not ever used such bases.

In advance, please excuse me for taking your valuable time.

Sincerely yours,
Saeed

Last edited by saeed_E (2025-02-13 23:13:46)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,927

Website

Re: Which basis set do you recommend for Transition metals-included specie

Please just search def2-tzvp(-f) in ORCA manual, it is a built-in basis set.

saeed_E

Member

Registered: 2019-12-21

Posts: 284

Re: Which basis set do you recommend for Transition metals-included specie

Dear Tian,

OK, and many many thanks.

Sincerely,
Saeed