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

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

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?

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

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

Re: Geometry optimization with relativistic basis set

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

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

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

Re: Geometry optimization with relativistic basis set

Ok… thank you very much

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