[CP2K-user] [CP2K:20269] CP2K combined with Newton-X runs non-adiabatic dynamics

[Zhou Panwang]

Dear Anna,

I have found your tutorial on the CP2K homepage: Surface Hopping with 
NEWTON-X — CP2K documentation 
<https://manual.cp2k.org/trunk/methods/sampling/newton-x.html>. However, 
the part of non-adiabatic dynamics has been lacking, and from the newton-x 
2.6b1 (the latest version of newton-x) I could not find the script 
run_cioverlap_cp2k.pl, which has been invoked by the script run-cp2k.pl, 
could you please help address this issue.

Best Regards，
Panwang Zhou

On Thursday, August 17, 2023 at 12:23:34 PM UTC+8 Anna Hehn wrote:

> Dear Zac Smith,
>
> thank you for your interest in using the CP2K-NEWTONX interface! I will 
> set up a tutorial on how to use the interface and put it on the CP2K 
> homepage.
>
> Kind regards,
>
> Anna
>
> Am Mi., 16. Aug. 2023 um 20:20 Uhr schrieb Zac Smith <qingxi... at gmail.com
> >:
>
>> Dear all, 
>> It is possible to run adiabatic molecular dynamics using CP2K. But for 
>> high energy levels, very dense excited states, internal transitions must be 
>> considered. So CP2K combined with Newton-X to run non-adiabatic dynamics is 
>> a good way to calculate excited state dynamics of TDDFT. Do you know the 
>> instructions on how to use CP2K combined with Newton-X?
>>
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>>
>

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