Multiwfn forum / Geometry optimization with relativistic basis set

Re: Geometry optimization with relativistic basis set

dummy@example.com (may01dz) — Sun, 26 May 2019 23:35:54 +0000

Ok… thank you very much

Re: Geometry optimization with relativistic basis set

dummy@example.com (sobereva) — Sun, 26 May 2019 20:20:09 +0000

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

Geometry optimization with relativistic basis set

dummy@example.com (may01dz) — Sun, 26 May 2019 17:58:58 +0000

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?