I need to calculate some UV-vis spectra, where most interesting transitions are due to intermolecular charge transfer. Size of a problem might scale up to hundred of second and third row elements atoms, hence CCSD(T), which is as I know the best way, isn't applicable, DFT is preferable, but I understand its drawbacks.Currently thinking about CAM-B3LYP, for example, but have some doubts. Will be grateful for any good benchmark references.
please see > https://www.researchgate.net/publication/259541832_2-Methoxynaphthylnaphthoquinone_and_its_solvate_synthesis_and_structureproperties_relationship
Article 2-Methoxynaphthylnaphthoquinone and its solvate: Synthesis a...
Thanks, prof. Jasinski. I've found a number of papers, where hybrid GGA functionals like B3LYP or similar yield surprisingly good results and this confuses me a little. Just interested, have not you tried long range corrected functionals in your system?
Thank you very much, Dr. Dubecky, I noticed similar thing. I compared CASSCF/NEVPT2 with B3LYP and CAM-B3LYP for simplified version of my system and found, that results are in the same order as in reference you given. B3LYP with lowest, CAM-B3LYP with highest energies.
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