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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)… Click to show full 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 localized electronic excitation patterns. The computational advantages are illustrated by simple numerical applications to CH3NH2 and benzene in the framework of natural bond orbital (NBO)-based “NPEPA” keyword implementation in the forthcoming NBO 7.0 program.
Journal Title: Chemical Physics Letters
Year Published: 2018
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