Practical and reliable approximation of nonadiabatic coupling terms between triplet electronic states using only adiabatic potential energies
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DOI: 10.1016/j.cplett.2018.02.036
Abstract: Abstract The nonadiabatic coupling terms (NACTs, Fij’s) between triplet electronic states can be well approximated with a very simple equation suggested recently [J. Chem. Phys. 146, 064107 (2017)], using only adiabatic potential energies ( V… read more here.
Keywords: coupling terms; triplet electronic; adiabatic potential; using adiabatic ... See more keywords