[CP2K-user] [CP2K:17521] Basis sets for Hafnium atoms

[Jürg Hutter]

Hi

have a look in data/BASIS_MOLOPT_UZH.
You can find many sets of basis functions and pseudopotentials in the data directory of the
CP2K distribution.

regards

JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Yosi Kratish <yosi87212 at gmail.com>
Sent: Saturday, August 20, 2022 5:57 AM
To: cp2k
Subject: [CP2K:17517] Basis sets for Hafnium atoms

Hello,
I am new to CP2K, and I am trying to run a geometry optimization DFT calculation for a molecule that has Hafnium elements. I searched online and could not find a basis set for Hafnium. Can somebody please share a suitable basis set for Hf?
In addition, what are the recommended places to search for basis sets for other elements?
Best, Yosi

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