[CP2K-user] [CP2K:12946] Parameters for Uranium

Krack Matthias (PSI) matthi... at psi.ch
Wed Mar 4 11:02:43 UTC 2020

Dear Abdullah

The GTH-PP and basis set for U are now included in the GTH_POTENTIALS and BASIS_MOLOPT files in cp2k/data<https://github.com/cp2k/cp2k/tree/master/data>, respectively.
Please, cite doi:10.1088/0031-8949/90/9/094014 when using them.

Best regards


From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Abdullah
Sent: Mittwoch, 4. März 2020 02:20
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:12946] Parameters for Uranium

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
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/5b77f0cd-8244-4dac-9b19-76250e092221%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/5b77f0cd-8244-4dac-9b19-76250e092221%40googlegroups.com?utm_medium=email&utm_source=footer>.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200304/edea59e5/attachment.html>

More information about the CP2K-user mailing list