[CP2K-user] [CP2K:18488] Something wrong with TDDFT by CP2K version 9.1 using PBE0+HSE

['Janson Shi' via cp2k]

Dear sir,

The solution works fine after your suggestion.

Many thanks for your kind help.

Janson

在2023年2月24日星期五 UTC+8 17:59:33<Augustin Bussy> 写道：

> Hi Janson,
>
> I believe this error message comes from the ADMM exchange correction 
> functional, which does not have the second derivative (xc kernel) 
> implemented in this version of CP2K. The simplest fix for this should be to 
> add the "2ND_DERIV_ANALYTICAL .FALSE." keyword to the XC section. This way, 
> the second functional dericatives are calculated numerically. Performance 
> should barely change.
>
> Best,
> Augustin
> ------------------------------
> *From:* 'Janson Shi' via cp2k <cp... at googlegroups.com>
> *Sent:* Friday, February 24, 2023 10:23 AM
> *To:* cp2k <cp... at googlegroups.com>
> *Subject:* [CP2K:18484] Something wrong with TDDFT by CP2K version 9.1 
> using PBE0+HSE 
>  
> 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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