Efficient evaluation of poly-electron populations in natural bond orbital analysis
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DOI: 10.1016/j.cplett.2018.09.013
Abstract: Abstract We show how a simple natural orbital-based modification of Karafiloglou’s poly-electron population analysis (PEPA) [generalizing conventional one-electron natural population analysis (NPA)] allows efficient numerical evaluation of Born probabilities (populations) for an unlimited variety of… read more here.
Keywords: analysis; poly electron; bond orbital; natural bond ... See more keywords