[CP2K-user] [CP2K:18487] Re: Something wrong with TDDFT by CP2K version 9.1 using PBE0+HSE

'Janson Shi' via cp2k cp2k at googlegroups.com
Fri Feb 24 10:35:52 UTC 2023

Dear sir,

I have taken the first option and It works fine for  PBEX setting instead 
of  PBEX_LIBXC. Many thanks for your help.


在2023年2月24日星期五 UTC+8 17:46:24<Frederick Stein> 写道:

> Dear Janson,
> CP2K does not provide analytical 2nd derivatives for all of its 
> self-implemented functionals. This is especially true with the ADMM 
> exchange correction. You have two options:
> 1. Add the keyword 2ND_DERIV_ANALYTICAL 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC.html#2ND_DERIV_ANALYTICAL> 
> .FALSE. within the XC section (turn off analytical 2nd derivatives). Then, 
> the ADMM exchange correction resembles the HF section as closely as 
> possible.
> 2. Set the value of the keyword EXCH_CORRECTION_FUNC 
> to different exchange correction functionals. For these corrections, we 
> have 2nd derivatives available but we have never really tested the quality 
> of different ADMM corrections with different hybrid functionals, but 
> PBEX/PBEX_LIBXC should provide decent results.
> Frederick
> Janson Shi schrieb am Freitag, 24. Februar 2023 um 10:23:24 UTC+1:
>> Dear sir,
>> Something is wrong when I run cp2k to calculate the TDDFT as shown in the 
>> picture, and the corresponding files have been attached. Please give me 
>> some instructions to solve this. Many thanks for the contributions to CP2K 
>> and your help all the way.
>> Best regards,
>> Janson Shi
>> [image: 1677230258487.jpg]

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