Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals-Reference-Cited by-同舟云学术

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

Published:2022-04-04 Issue:5 Volume:18 Page:2845-2862
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Rudshteyn Benjamin¹^ORCID,Weber John L.¹^ORCID,Coskun Dilek¹^ORCID,Devlaminck Pierre A.¹,Zhang Shiwei²³,Reichman David R.¹,Shee James⁴^ORCID,Friesner Richard A.¹^ORCID

Affiliation:

1. Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States

2. Center for Computational Quantum Physics, Flatiron Institute, 162 Fifth Avenue, New York, New York 10010, United States

3. Department of Physics, College of William and Mary, Williamsburg, Virginia 23187, United States

4. Department of Chemistry, University of California, Berkeley, California 94720, United States

Funder

Division of Chemistry

U.S. Department of Energy

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c01071

Reference148 articles.

1. Ab initio quantum chemistry: Methodology and applications

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