Articles with "performances caspt2" as a keyword



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Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies.

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Published in 2022 at "Journal of chemical theory and computation"

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