Efficient evaluation of poly-electron populations in natural bond orbital analysis

被引：13

作者：

Glendening, Eric D. ^{[1
]}

Weinhold, Frank ^{[2
,3
]}

机构：

[1] Indiana State Univ, Dept Chem & Phys, Terre Haute, IN 47809 USA

[2] Univ Wisconsin, Theoret Chem Inst, Madison, WI 53706 USA

[3] Univ Wisconsin, Dept Chem, 1101 Univ Ave, Madison, WI 53706 USA

来源：

CHEMICAL PHYSICS LETTERS | 2018年 / 711卷

基金：

美国国家科学基金会;

关键词：

WAVE-FUNCTIONS; UNPAIRED ELECTRONS; COVALENT;

D O I：

10.1016/j.cplett.2018.09.013

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：23 / 26

页数：4

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