Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals

Rudshteyn, Benjamin; Weber, John L.; Coskun, Dilek; Devlaminck, Pierre A.; Zhang, Shiwei; Reichman, David R.; Shee, James; Friesner, Richard A.

doi:10.1021/acs.jctc.1c01071

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals

Journal Article · 04 April 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.1c01071· OSTI ID:1977917

^[1]; ^[1]; ^[1]; Devlaminck, Pierre A. ^[1]; Zhang, Shiwei ^[2]; Reichman, David R. ^[1]; ^[3]; ^[1]

Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States
Center for Computational Quantum Physics, Flatiron Institute, 162 Fifth Avenue, New York, New York 10010, United States; Department of Physics, College of William and Mary, Williamsburg, Virginia 23187, United States
Department of Chemistry, University of California, Berkeley, California 94720, United States

Not provided.

Research Organization:: College of William and Mary, Williamsburg, VA (United States); UT-Battelle LLC/ORNL, Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0001303; AC05-00OR22725

OSTI ID:: 1977917

Journal Information:: Journal of Chemical Theory and Computation, Vol. 18, Issue 5; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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