basis-set

[ling chen]

Dear Experts,

I have a question and would like to seek your assistance. I am trying to use the Pt GTH-PBE-q10 (note: 10 valence electrons instead of 18) from the GTH_POTENTIALS with the basis-set of DZVP-MOLOPT-SR-GTH, but I encountered the following error: "Basis-set and pseudo-potential of atomic kind 'Pt' were optimized for different valence electron numbers." How can I find an appropriate basis-set that matches Pt with 10 valence electrons?

Kind Regards,

Ling Chen

[Jürg Hutter]

Hi

Unfortunately, there are no standard basis sets for Pt with 10 active electrons available.
You need to use either the q18 potentials or generate the basis sets for q10.

regards
JH

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From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of ling chen <ling...@adelaide.edu.au>
Sent: Tuesday, May 30, 2023 1:16 PM
To: cp2k
Subject: [CP2K:18864] basis-set

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