[DFTB-Plus-User] Excited state forces

[Thomas Niehaus]

Dear Dongyu,


yes these are the ground state forces. Why does your system have 
fractional occupation? Often this is related to a dubious input geometry.


Best Thomas

On 13.03.2024 11:54, Lyu, Dongyu wrote:
> Dear DFTB-plus-User group,
>
> I tried to calculate the excited state forces for a charged molecule 
> and got the warning that they are not implemented yet for fractional 
> occupations. However, in the detailed.out output, there is one collum 
> "Total Forces" reported at the end of the file. Are they the ground 
> state forces or?
> Thanks for your help!
>
> Best regards,
> Dongyu
>
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-- 
Prof. Dr. Thomas Niehaus
Institut Lumière Matière
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Université Claude Bernard Lyon 1
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