Journal
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
Volume 4, Issue 2, Pages 145-157Publisher
WILEY
DOI: 10.1002/wcms.1161
Keywords
-
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available