[CP2K-user] [CP2K:16721] Re: MP2 dynamics with multiple time step scheme

['Frederick Stein' via cp2k]

Dear Thorren,

At least for the WF_CORRELATION section, I can tell you, it will not work 
anymore. For reference, check our manual 
(https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/WF_CORRELATION.html). 
The major changes are
- remove the METHOD keyword
- move the CPHF section into the RI_MP2 section
- wrap the WFC_GPW section into an additional INTEGRALS section

Furthermore, remove the RI_AUX_BASIS_SET keywords in the KIND sections and 
use something like 'BASIS_SET RI_AUX RI_TZ'.
If you use the CP2K trunk, replace the LIBXC section with functional 
<your-libxc-functional> by a section of name <your-libxc-functional>. The 
manual will tell you all available functionals and their parameters.

HTH

Frederick

Thorren Kirschbaum schrieb am Mittwoch, 16. März 2022 um 12:14:47 UTC+1:

> Hi everyone, 
>
> I found this input for running MP2 dynamics using a multiple timestep 
> scheme in the SI of this publication from 2015: 
> https://doi.org/10.1063/1.4927325 
> Will this input still work when I use it with the current version of CP2K?
>
> Many thanks and best
> Thorren Kirschbaum
>

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