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

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

dummy@example.com (saeed_E) — Fri, 14 Feb 2025 06:11:35 +0000

Dear Tian,

OK, and many many thanks.

Sincerely,
Saeed

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

dummy@example.com (sobereva) — Fri, 14 Feb 2025 05:05:23 +0000

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

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

dummy@example.com (saeed_E) — Thu, 13 Feb 2025 23:05:33 +0000

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

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

dummy@example.com (sobereva) — Thu, 13 Feb 2025 18:37:48 +0000

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

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

dummy@example.com (saeed_E) — Thu, 13 Feb 2025 10:45:42 +0000

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