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DFT-Optimization of excited triplet state with specific symmetry

Bernhard Dick
bernhard.dick@chemie.uni-regensburg.de


I want to optimize the structure of a triplet state with a specific symmetry, say A2 in C2v. One can specify the irreducible representation in TDDFT, but then only specific functionals have gradients. I could not find a positive list of functionals that work, only that they should not have non-local correlation. Those that I tried were either not supported or "not yet" supported.

I am wondering whether TDDFT is actually needed. Triplet states can be optimized with ROHF-DFT, but is it possible to specify an irreducible representation?

with best regards,
Bernhard


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