Analytic Energy Gradients for the Driven Similarity Renormalization Group Multireference Second-Order Perturbation Theory

Wang, Shuhe; Li, Chenyang; Evangelista, Francesco A.

doi:10.1021/acs.jctc.1c00980

Analytic Energy Gradients for the Driven Similarity Renormalization Group Multireference Second-Order Perturbation Theory

Journal Article · 29 November 2021 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.1c00980· OSTI ID:1977914

Wang, Shuhe ^[1]; ^[2]; ^[1]

Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States
Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China

Not provided.

Research Organization:: Emory Univ., Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0016004

OSTI ID:: 1977914

Journal Information:: Journal of Chemical Theory and Computation, Vol. 17, Issue 12; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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