[DFTB-Plus-User] Excited state forces

[Lyu, Dongyu]

Dear Thomas,

My system is not neutral, but a porphyrin molecule in gas phase with a total net charge of 4. I run the ground state dynamics with dftb+ and then calculate the corresponding excitation energies along the trajectory. The warning of fractional occupation comes in the excited state calculation. Do you think there are any mistakes?

Best regards,
Dongyu
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From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Thomas Niehaus <thomas.niehaus at univ-lyon1.fr>
Sent: Thursday, March 14, 2024 8:56 AM
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Excited state forces

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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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