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Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry

Roca‐Sanjuán, Daniel, Aquilante, Francesco, Lindh, Roland·2012·WIREs Computational Molecular Science
DOI 10.1002/wcms.97
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Abstract

Rooted in the very fundamental aspects of many chemical phenomena, and for the majority of photochemistry, is the onset of strongly interacting electronic configurations. To describe this challenging regime of strong electron correlation, an extraordinary effort has been put forward by a young generation of scientists in the development of theories ‘beyond’ standard wave function and density functional models. Despite their encouraging results, a twenty‐and‐more‐year old approach still stands as the gold standard for these problems: multiconfiguration second‐order perturbation theory based on complete active space reference wave function (CASSCF/CASPT2). We will present here a brief overview of the CASSCF/CASPT2 computational protocol, and of its role in our understanding of chemical and photochemical processes. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

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Metadata

Authors
Roca‐Sanjuán, D., Aquilante, F., & Lindh, R.
Venue
WIREs Computational Molecular Science
Publisher
Wiley
Published
2011-11-21
Volume
2
Issue
4
Pages
585-603
ISSN
  • 1759-0876 (ISSN-L)
  • 1759-0884
DOI
10.1002/wcms.97
OpenAlex
W1993720892
Cited by
210
References
1
FWCI
5.21
Type
journal article
Language
en
Open access
closed
Licence
onlinelibrary.wiley.com/termsAndConditions#vor (vor)

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Roca‐Sanjuán, D., Aquilante, F., & Lindh, R. (2012). Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry. WIREs Computational Molecular Science. https://doi.org/10.1002/wcms.97

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