Multiwfn forum / small basis sets for geometry optimization

Re: small basis sets for geometry optimization

dummy@example.com (may01dz) — Sun, 10 Oct 2021 20:51:49 +0000

OK, thank you very much.

sobereva wrote:

This is a very common and widely accepted practice, see my paper Computational and Theoretical Chemistry, 1200, 113249 (2021) DOI: 10.1016/j.comptc.2021.113249 for example, in the examples in Section 4 I used a relatively low level for geometry optimization while significantly better level for energy evaluation.

Re: small basis sets for geometry optimization

dummy@example.com (sobereva) — Sun, 10 Oct 2021 18:48:10 +0000

This is a very common and widely accepted practice, see my paper Computational and Theoretical Chemistry, 1200, 113249 (2021) DOI: 10.1016/j.comptc.2021.113249 for example, in the examples in Section 4 I used a relatively low level for geometry optimization while significantly better level for energy evaluation.

small basis sets for geometry optimization

dummy@example.com (may01dz) — Sat, 09 Oct 2021 19:49:37 +0000

Hello,
I was aware that in a geometry optimization procedure, you encourage the usage of small basis sets. Are there any papers that support this suggestion...? Thank you so very much.