[CP2K-user] [CP2K:16722] Re: MP2 dynamics with multiple time step scheme

Thorren Kirschbaum thorren100 at gmail.com
Wed Mar 16 12:49:11 UTC 2022

Thank you!

Frederick Stein schrieb am Mittwoch, 16. März 2022 um 12:54:55 UTC+1:

> 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.
> 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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