All Questions
4 questions
1
vote
1
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181
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Problematic optimization of excited states
I work with Orca 5.0.4 (without access to version 6.0) on a symmetric metal-centered system. I'm currently running excited state optimizations, and while S1-S3 and T1, T2, and T4 have optimized ...
- 563
3
votes
1
answer
80
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Mixing functionals in TD-DFT opt
I work with copper complexes containing at least 100 atoms (including a single Cu, nitrogens, carbons, and hydrogens). According to Grimme's paper, the benchmark level for geometry optimization is ...
- 563
6
votes
1
answer
255
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Assessing excited state lifetime with TD-DFT
My question is brief — is it possible to estimate excited state lifetimes using computational chemistry (DFT/TD-DFT) tools? I am aware this may be a rough approximation (e.g., neglecting non-radiative ...
- 563
3
votes
1
answer
132
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Cannot reproduce excitation energies in Orca
I do TD-DFT studies in Orca 5.0.3 on porphyrin system and hence at the very beginning I need to pick functional that reproduce excitation energies.
The experimental reported values equal: 691, 656, ...
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