Data-Driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory
Author:
Affiliation:
1. Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996, United States
2. Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, United States
Funder
Division of Chemistry
Basic Energy Sciences
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.3c01382
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4. Roos, B. O.Advances in Chemical Physics; Ab Initio Methods in Quantum Chemistry Part 2; John Wiley and Sons, Ltd., 1987; Vol. 69, pp 399–445.
5. Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
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