Multiwfn forum
Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com
You are not logged in.
- Topics: Active | Unanswered
#1 2021-10-09 19:49:37
- may01dz
- Member
- Registered: 2018-07-17
- Posts: 52
small basis sets for geometry optimization
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.
Offline
#2 2021-10-10 18:48:10
Re: small basis sets for geometry optimization
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.
Offline
#3 2021-10-10 20:51:49
- may01dz
- Member
- Registered: 2018-07-17
- Posts: 52
Re: small basis sets for geometry optimization
OK, thank you very much.
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.
Offline