MP2 calculation in CP2K

[Niharendu Choudhury]

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

[Frederick Stein]

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).

Best,

Frederick