[CP2K-user] [CP2K:21247] Au compatible basis set for q1 pseudopotential

[Krack Matthias]

Hi

The missing basis set for Au-q1 indicates that this pseudopotential hasn’t been used in any application so far, most likely because its accuracy is probably not better (rather worse) than the Au-q11 while the computational savings compared to Au-q11 are minor.

Best

Matthias
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Chengyuan Shao <cshao48 at gatech.edu>
Date: Wednesday, 5 March 2025 at 07:48
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:21245] Au compatible basis set for q1 pseudopotential
Hi all,

I am new to CP2K and trying to do some calculation for gold cluster. I found a "GTH-PBE-q1" pseudopotential for gold (or GTH-PADE-q1) treating gold with only one valence electron. However, I could not find any compatible basis set for it. There are q11 and q19 basis sets but no q1.

Is this a normal situation for CP2K? If they created q1 pp, shouldn't there be at least one compatible basis set?

Best,
Jack
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