ArticleThe journal of physical chemistry. A2023
Excited States, Symmetry Breaking, and Unphysical Solutions in State-Specific CASSCF Theory.
Article in The journal of physical chemistry. A, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed, 31 citations in OpenAlex.
- Freeze-and-Release Direct Optimization Method for Variational Calculations of Excited Electronic States.Journal of chemical theory and computation · 2026Article
- Particle-Hole Symmetry Breaking in Nitrogen-Decorated Triphenylmethyl Radical Emitters.The journal of physical chemistry. A · 2026Article
- Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design.Chemical reviews · 2025Review
- Geometric Direct Minimization for Low-Spin Restricted Open-Shell Hartree-Fock Theory.Journal of chemical theory and computation · 2025Article
- Weighted active space protocol for multireference machine-learned potentials.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- An Improved Virtual Orbital Driven Similarity Renormalization Group Approach for Core-Ionized and Core-Excited States.Journal of chemical theory and computation · 2025Article
- Optimal-Reference Excited State Methods: Static Correlation at Polynomial Cost with Single-Reference Coupled-Cluster Approaches.Journal of chemical theory and computation · 2025Article
- Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory.Journal of chemical theory and computation · 2025Article
- Excited State-Specific CASSCF Theory for the Torsion of Ethylene.Journal of chemical theory and computation · 2024Article
- State-Specific Coupled-Cluster Methods for Excited States.Journal of chemical theory and computation · 2024Article
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2 authors at 1 institution in 1 country.
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No grant is acknowledged in the PubMed record.
Abstract
State-specific electronic structure theory provides a route toward balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Multiconfigurational wave function approximations can describe both closed- and open-shell excited states and avoid the issues associated with state-averaged approaches. We investigate the existence of higher-energy solutions in complete active space self-consistent field (CASSCF) theory and characterize their topological properties. We demonstrate that state-specific approximations can provide accurate higher-energy excited states in H
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