Multiwfn forum

Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com

You are not logged in.

#1 2019-05-26 17:58:58

may01dz
Member
Registered: 2018-07-17
Posts: 10

Geometry optimization with relativistic basis set

Hello,
I have a Pt atom in my system. I want to perform a geometry optimization without a relativistic basis set (without ZORA), and then I carry out a single point on the optimized structure with a relativistic basis set.
Does this strategy negatively affect the quality of the results?

Offline

#2 2019-05-26 20:20:09

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 291
Website

Re: Geometry optimization with relativistic basis set

I just replied this question on RG: https://www.researchgate.net/post/Geome … _basis_set

Offline

#3 2019-05-26 23:35:54

may01dz
Member
Registered: 2018-07-17
Posts: 10

Re: Geometry optimization with relativistic basis set

Ok… thank you very much

Offline

Board footer

Powered by FluxBB