How to rectify negative triplet energy using Gaussian 09, A.02 ?

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Nikita Fedik

Dear Probal,

What do you mean by "negative triplet energy"? Relative electronic energy in comparison to the singlet state? It could simply means that triplet is more favourable for your system. It will be good if you can provide some details about your systems and methods or log files.

Best wishes,

Nikita.

Probal Nag

While running the vertical excitation energy calculation using cam-b3lyp for Intramolecular Donor-Acceptor molecules, I obtained a negative triplet energy, which I believe is with respect to the singlet state. Could you please throw some light into this?

Did you use TD CAM-B3LYP to calculate it? Please attach .log file of your calculation and I will have a look at it.