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The project I was assigned requires only Hückel level theory, for the moment. I'm concerned with molecular electronics, specifically trying to use CAPs (complex
by chm 13y ago
The project I was assigned requires only Hückel level theory, for the moment. I'm concerned with molecular electronics, specifically trying to use CAPs (complex absorbing potentials) to model conduction through aromatic molecules.
Thanks for the recommendation. The group I'm in is definitely focused on method development. Calculations are mostly done on atoms and diatomic molecules to benchmark the functionals.
- selimthegrim 13y agoYou may want to have a look at some of Jorge Hirsch's papers on complex aromatics and ring currents. The guy is a bit of crackpot on superconductivity, but what he says on aromatics might be of interest to you.