Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies.
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DOI: 10.1021/acs.jctc.1c01197
Abstract: Methods able to simultaneously account for both static and dynamic electron correlations have often been employed, not only to model photochemical events but also to provide reference values for vertical transition energies, hence allowing benchmarking… read more here.
Keywords: theory; assessing performances; performances caspt2; caspt2 nevpt2 ... See more keywords