[CP2K-user] About TDDFT: version bugs and functionals availability

[Frederick Stein]

Hi Lukas,

To shortly answer your main question: No, Double-Hybrid functionals are not 
available yet, but are work in progress. Only RI-MP2 calculations are 
available right now.

Regards
Frederick

Lucas Lodeiro schrieb am Freitag, 12. Februar 2021 um 02:27:14 UTC+1:

> Hi all,
>
> I want to perform some TDDFT calculations for periodic systems. I study 
> the regtest examples and read all forum topics related to TDDFT... but some 
> doubts remain.
>
> I understood from the forum that: 
> * TDDFT is only available for single points calculations with GPW for RKS 
> (not optimizations or gradients). There are some problems with 2° and 3° 
> derivatives in the HF module in 7.x versions when truncated coulomb 
> interaction is used. Also ADMM has problems with EXCH_CORRECTION_FUNC, only 
> PBEX or BECKE88 work (
> https://groups.google.com/g/cp2k/c/SCHS1-VcFx4/m/Bc_tIIzHAQAJ and 
> https://groups.google.com/g/cp2k/c/VLWizWNCZ1Y/m/hF9x4-W7AQAJ and 
> https://groups.google.com/g/cp2k/c/_b4cRs7HxZE/m/1aJa0FjjAQAJ).
> * Some people do some tests (without mention which version they used) and 
> saw that no hybrid functional works, full coulombic, hybrid metaGGA or 
> range-separated functionals... (
> https://groups.google.com/g/cp2k/c/PcPUy6FouGE/m/CKOUiGxUDAAJ and 
> https://groups.google.com/g/cp2k/c/TnIuSucqsMg/m/s14nG6DrAgAJ)
>
> Are all of these correct? And, which versions are affected? Just 7.x are 
> affected?
>
> Other questions are:
> * Double Hybrid functional are available to calculate TDDFT?
> * Is it necessary to re-define the XC subsection into the TDDFT section? 
> Or, is it sufficient with the XC subsection in the DFT section?
>
> I comment and ask all of these things, because I want to test a new 
> range-separate double hybrid functional in a crystalline periodic system... 
> which is a little bit tangled to test.
>
> Regards
> Lucas Lodeiro
>
>
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