期刊
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
卷 4, 期 2, 页码 145-157出版社
WILEY
DOI: 10.1002/wcms.1161
关键词
-
The semiempirical methods of quantum chemistry are reviewed, with emphasis on established neglect of diatomic differential overlap-based methods (MNDO, AM1, PM3) and on the more recent orthogonalization-corrected methods (OM1, OM2, OM3). After a brief historical overview, the methodology is presented in nontechnical terms, covering the underlying concepts, parameterization strategies, and computational aspects, as well as linear scaling and hybrid approaches. The application section addresses selected recent benchmarks and surveys ground-state and excited-state studies, including recent OM2-based excited-state dynamics investigations. (C) 2013 John Wiley & Sons, Ltd.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据