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TDDFT for triplets

Posted: Thu Apr 16, 2020 5:24 am
by xiaoming_wang
Hello,

I'm testing TDDFT (ALGO=TDHF) for the excitation energies of formaldehyde. For singlet excitations, the result is consistent with literatures. However, for LTRIPLET=T, the excitation energy is simply the IP values and the orbital characters are also incorrect. Am I missing something?

Best,
Xiaoming

Re: TDDFT for triplets

Posted: Wed Sep 11, 2024 3:08 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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