Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems

Golub, Pavlo; Antalik, Andrej; Veis, Libor; Brabec, Jiri

doi:10.1021/acs.jctc.1c00235

Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems

Journal Article · 27 September 2021 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.1c00235· OSTI ID:1981875

Golub, Pavlo ^[1]; ^[1]; ^[1]; ^[1]

J. Heyrovsky Institute of Physical Chemistry, v.v.i., Academy of Sciences of the Czech Republic, Dolejskova 3, 18223 Prague 8, Czech Republic

Not provided.

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1981875

Journal Information:: Journal of Chemical Theory and Computation, Vol. 17, Issue 10; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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