error: tddft_diagon: negative excitation energy 0

[Carles]

Dear Colleagues,

I find the following error in my calculation for a single MgO molecule:

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 error: tddft_diagon: negative excitation energy                   0

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I attach the output file. I would appreciate some hint on what can be happening.

Thank you,

Best regards,

Carles

[Edoardo Aprà]

This past discussion should help

https://nwchemgit.github.io/Special_AWCforum/st/id2299/TDDFT_error.html

This is the documentation about the Tamm-Dancoff approximation https://nwchemgit.github.io/Excited-State-Calculations.html#cis-and-rpa-the-tamm-dancoff-approximation

[Carles]

Thanks a lot, Edoardo,

I am trying the calculation using the Tamm Dancoff tddft approximation.

Best regards,

Carles

El dia dimarts, 7 de febrer de 2023 a les 21:22:20 UTC+1, Edoardo Aprà va escriure:

[Carles]

Yes, it worked!  thanks a lot!!

El dia dijous, 9 de febrer de 2023 a les 17:21:58 UTC+1, Carles va escriure: