[CP2K-user] [CP2K:16654] Skipping wannier centers for inner orbitals
rvraghvender at gmail.com
Tue Mar 1 16:02:19 UTC 2022
Dear CP2k users,
I want to simulate a Thallium-based system using GTH potential with a TZVP
basis set. As far as I know, only two such Basis set is shipped along with
Both of them contain inner 5d10 orbital along with 6s2 and 6p1 orbital. My
problem is I want to obtain Wannier centers for my system but doing so
prints multiple degenerate wannier centers on top of the Thallium atom. In
my work, I am only interested in just the wannier center due to 6s1 and
6p1. Is there any way to skip the wannier center due to 5d10 orbital?
Ideally, if I can get the TZVP-MOLOPT-SR-GTH-q3 basis set then it will
resolve my problem.
Is there any such basis set available elsewhere?
Any help would be highly appreciated.
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