Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00901
Abstract: Energy decomposition analysis (EDA) is a useful tool for obtaining chemically meaningful insights into molecular interactions. The extended transition-state method with natural orbitals for chemical valence (ETS-NOCV) and the absolutely localized molecular orbital-based method with… read more here.
Keywords: ets nocv; decomposition analysis; almo covp; energy decomposition ... See more keywords