| 6:18:36 AM PST - Wed, Jan 7th 2015 |
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Hello everybody,
i have a question about the ET-Modul implemented in NWChem. Is it possible to calculate the electronic coupling between two states in one molecule with dft? Everything i read until now deals with two separated fragments/ molecules.
I wanted to do the following:
Calculate the electronic coupling between two triplet-states in [Fe(porphyrin]2+. (1. state: one electron is on the porphyrin and one on iron 2. state: both electrons are on the porphyrin)
Thank you for your answers!
Leprechaum
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