[CP2K-user] Parameters for Uranium
rybk... at gmail.com
Wed Mar 4 09:37:47 UTC 2020
Dear Abdullah Bin Faheem,
there are no basis sets and potentials for uranium in standard CP2K
library. You should ask the authors of the paper what they used.
Alternatively, one may make basis/potential himself.
среда, 4 марта 2020 г., 2:19:53 UTC+1 пользователь Abdullah написал:
> Greetings everyone,
> I intend to do simulations with molten LiCl-KCl and LiCl-KCl-UCl3 mixtures
> but I can't seem to find parameters for Uranium in the cp2k provided
> parameter files. I saw some papers where cp2k was used for UO2 compounds
> (Phys. Chem. Chem. Phys. 2019, 21, 13809-13820). Does anyone know where I
> can find GTH-PBE and DVZP-MOLOPT-SR-GTH parameters for Uranium?
> Abdullah Bin Faheem
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