Excited States, Symmetry Breaking, and Unphysical Solutions in State-Specific CASSCF Theory
Author:
Affiliation:
1. Physical and Theoretical Chemical Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QZ, U.K.
Funder
New College, University of Oxford
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c00603
Reference146 articles.
1. Energy Landscape of State-Specific Electronic Structure Theory
2. Multiconfigurational Hartree–Fock studies of avoided curve crossing using the Newton–Raphson technique
3. Proper characterization of MC SCF stationary points
4. Optimization and Characterization of a Multiconfigurational Self-Consistent Field (MCSCF) State
5. Multiple stationary point representations in MC SCF calculations
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