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Semiempirical quantum–chemical methods
Author(s) -
Thiel Walter
Publication year - 2013
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1161
Subject(s) - orthogonalization , mndo , excited state , diatomic molecule , electronic structure , quantum chemistry , statistical physics , quantum chemical , ground state , quantum , computer science , computational chemistry , theoretical physics , physics , quantum mechanics , chemistry , algorithm , molecule , supramolecular chemistry
The semiempirical methods of quantum chemistry are reviewed, with emphasis on established neglect of diatomic differential overlap‐based methods ( MNDO , AM 1, PM 3) and on the more recent orthogonalization‐corrected methods ( OM 1, OM 2, OM 3). 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 OM 2‐based excited‐state dynamics investigations. This article is categorized under: Electronic Structure Theory > Semiempirical Electronic Structure Methods