[CP2K-user] Parameters for Uranium

Abdullah abdullahb... at gmail.com
Wed Mar 4 01:19:53 UTC 2020

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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?

Regards,
Abdullah Bin Faheem
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