I have a coronene molecule functionalized with hydroxyl groups. I want to calculate the charge transfer between the carbon and the OH group, using NBO. But i don't understand how can i do it.
I'm using Gaussian09, which has NBO 3.1.
I am not sure that using NBOs is really helpful here, isn't that just a unitary transformation of the wavefunction without actual state change?
You require an excited state in which the hydroxyl group has the additional charge, if it has the same multiplicity as the ground state you might get that from a TDDFT calculation, but I wouldn't exclude that you actually have a multiplicity change here. The ground state is surely a singlet, but I would expect the state you describe to be a triplet, so you would eventually have to simulate inter system crossing processes. I just checked, there are RG discussions on how to do that with Gaussian, but they don't sound very encouraging.
Dear Jürgen Weippert , thank you for your reply. I agree with you, and i'm still thinking about this approach. Another type of analysis that i'm thing, it'd to calculate the charge transfer based on the grid of electron density difference, which can be done using Multiwfn. Have you ever used it? Would you recommend it?
- Badges
- Science topic