期刊
CHEMICAL REVIEWS
卷 120, 期 13, 页码 5878-5909出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemrev.9b00496
关键词
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资金
- National Science Foundation [ACI-1550481, CHE-1351598]
- Department of Energy, Basic Energy Sciences [DE-SC0019463, DE-FG02-13ER16398]
- Air Force Office of Scientific Research [FA9550-18-1-0252]
- National Research Foundation (NRF) - Korean government (MSIT) [2019R1C1C1003657]
- U.S. Department of Energy (DOE) [DE-SC0019463] Funding Source: U.S. Department of Energy (DOE)
- National Research Foundation of Korea [2019R1C1C1003657] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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 summarized at the end followed by a discussion of future prospects.
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