[CP2K-user] [CP2K:15072] Actinides

[Krack Matthias (PSI)]

Hi

Note, that CP2K provides a GTH PP<https://github.com/cp2k/cp2k/blob/8e73992b906932c1fbd8e4b176de88f5a28211af/data/GTH_POTENTIALS#L3640> and the corresponding MOLOPT basis set<https://github.com/cp2k/cp2k/blob/8e73992b906932c1fbd8e4b176de88f5a28211af/data/BASIS_MOLOPT#L1732> for uranium in its database which has also been tested<https://doi.org/10.1088/0031-8949/90/9/094014> on condensed phase systems with CP2K.

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Vladimir Stegailov
Gesendet: Freitag, 2. April 2021 09:45
An: cp... at googlegroups.com
Cc: austin.d... at gmail.com; Смирнов Григорий <grsm... at gmail.com>
Betreff: Re: [CP2K:15072] Actinides

Dear Austin,

attached to this message I am sending this pseudopotential for uranium and two basis sets (DZV and TZV) in the CP2K format. Hope this model could be useful in your studies.

Kind regards,
Vladimir

пт, 2 апр. 2021 г. в 04:01, aust... at gmail.com<mailto:aust... at gmail.com> <austin.d... at gmail.com<mailto:austin.d... at gmail.com>>:
Thank you Vladimir!
On Wednesday, March 31, 2021 at 10:34:24 PM UTC-6 st... at gmail.com<mailto:st... at gmail.com> wrote:
this GTH model for U has been tested for condensed systems
https://doi.org/10.1134/S199508021705033X

чт, 1 апр. 2021 г. в 02:53, aust... at gmail.com<mailto:aust... at gmail.com> <aust... at gmail.com<mailto:aust... at gmail.com>>:
Dear CP2K Community,

Does any one know of pseudopotentials for actinides that could be used in condensed phases? I am examining actinide behavior in molten halide salts.

Thank you,
Austin
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