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#1 2021-10-09 19:49:37

may01dz
Member
Registered: 2018-07-17
Posts: 54

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.

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#2 2021-10-10 18:48:10

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,611
Website

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.

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#3 2021-10-10 20:51:49

may01dz
Member
Registered: 2018-07-17
Posts: 54

Re: small basis sets for geometry optimization

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.

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