Journal article
Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
Chemical reviews, Vol.120(13), pp.5878-5909
07/08/2020
DOI: 10.1021/acs.chemrev.9b00496
PMID: 32239929
Abstract
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way and, therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational self-consistent field theory fails. One of their most prominent applications in quantum chemistry is the exploration of potential energy surfaces. This includes the optimization of molecular geometries, such as equilibrium geometries and conical intersections and on-the-fly photodynamics simulations, both of which depend heavily on the ability of the method to properly explore the potential energy surface. Because such applications require nuclear gradients and derivative couplings, the availability of analytical nuclear gradients greatly enhances the scope of quantum chemical methods. This review focuses on the developments and advances made in the past two decades. A detailed account of the analytical nuclear gradient and derivative coupling theories is presented. Emphasis is given to the software infrastructure that allows one to make use of these methods. Notable applications of multireference electron correlation methods to chemistry, including geometry optimizations and on-the-fly dynamics, are summarized at the end followed by a discussion of future prospects.
Details
- Title: Subtitle
- Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
- Creators
- Jae Woo Park - Chungbuk National UniversityRachael Al-Saadon - Northwestern UniversityMatthew K MacLeod - WorkdayToru Shiozaki - Northwestern UniversityBess Vlaisavljevich - University of South Dakota
- Resource Type
- Journal article
- Publication Details
- Chemical reviews, Vol.120(13), pp.5878-5909
- DOI
- 10.1021/acs.chemrev.9b00496
- PMID
- 32239929
- NLM abbreviation
- Chem Rev
- ISSN
- 0009-2665
- eISSN
- 1520-6890
- Grant note
- DOI: 10.13039/100000165, name: Division of Chemistry, award: CHE-1351598; DOI: 10.13039/100006151, name: Basic Energy Sciences, award: DE-FG02-13ER16398, DE-SC0019463; DOI: 10.13039/501100003725, name: National Research Foundation of Korea, award: 2019R1C1C1003657; DOI: 10.13039/100000181, name: Air Force Office of Scientific Research, award: FA9550-18-1-0252; DOI: 10.13039/100000001, name: National Science Foundation, award: ACI-1550481
- Language
- English
- Date published
- 07/08/2020
- Academic Unit
- Chemistry
- Record Identifier
- 9984618510002771
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