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#12019-05-26 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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#22019-05-26 20:20:09
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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#32019-05-26 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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