[CP2K-user] [CP2K:18156] Re: MP2 calculation in CP2K

'Frederick Stein' via cp2k cp2k at googlegroups.com
Tue Dec 6 12:55:59 UTC 2022

Dear Niharendu,

The code works with any element and all GTH-pseudo potentials and suitable 
basis sets.

Basis sets and pseudo potentials are generally available in the cp2k/data 
directory. Just grep for the required elements. In case of MP2, I strongly 
recommend correlation-consistent basis sets. We have a RI-MP2-based 
implementation and a canonical MP2 implementation. The first one also 
allows gradient calculation, the latter does not.

In case of actinides, I am aware of ECPs for these elements, but I am not 
familiar with their usage. There are pseudopotentials available optimized 
with PBE but I guess that they are not suitable for MP2 calculations. You 
may try to optimize them yourself with our atom code.

I am not aware of correlation-consistent basis sets for actinides which can 
be used with pseudopotential calculations. Either, there are already 
publications with suitable basis sets or you have to optimize them yourself.

In case of RI-MP2, you will also need RI basis sets which are definitely 
not available for actinides. But you can use the automatically generated RI 
basis sets (keyword AUTO_BASIS).


nihar... at gmail.com schrieb am Dienstag, 6. Dezember 2022 um 12:30:24 UTC+1:

> Dear experts,
> Is it possible to perform wave function based MP2 calculation
> for actinide systems in CP2K?
> If so, what pseudo potential and basis file should be used?
> Thanks in advance
> Niharendu Choudhury

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