Corresponding Active Orbital Spaces along Chemical Reaction Paths
Author:
Affiliation:
1. ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.2c03905
Reference56 articles.
1. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
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