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I've modelled the iso-surface of the highest occupied molecular orbital of a molecule with DFT in Gaussian.If I were to model the iso-surface of the molecular orbital of the singlet and triplet excited states, how would I do that?Using tdDFT, I've already calculated the excitation energy of both the triplet and singlet manifold.

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  • $\begingroup$ Are you looking for a solution using Gaussian? $\endgroup$ – G M Apr 7 '14 at 18:31
  • $\begingroup$ Yes, I hope to find results with Gaussian. $\endgroup$ – user126924 Apr 9 '14 at 11:49
  • $\begingroup$ On a research paper, I've read that the Highest Energy Singly Occupied MO (HE-SOMO) is equivalent to the first excited singlet state. I was wondering why that is the case. $\endgroup$ – user126924 Apr 9 '14 at 11:57
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    $\begingroup$ It is maybe the perfect case when you strictly want to distinguish orbitals and states, and clarify for yourself and for us what exactly you want to visualize. $\endgroup$ – Greg Feb 9 '15 at 10:29

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