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Semiempirical quantum–chemical methods

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Thiel, Walter·2014·WIREs Computational Molecular Science

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Abstract

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

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See all 353

Authors: Thiel, W.
Venue: WIREs Computational Molecular Science
Publisher: Wiley
Published: 2013-07-19
Volume: 4
Issue: 2
Pages: 145-157
ISSN: 1759-0876 (ISSN-L)
1759-0884
DOI: 10.1002/wcms.1161
OpenAlex: W2099805477
Cited by: 353
References: 88
FWCI: 8.91
Type: journal article
Language: en
Open access: green

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Semiempirical quantum–chemical methods

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