ArticleJournal of chemical theory and computation2024
Excited State-Specific CASSCF Theory for the Torsion of Ethylene.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed.
- Analytical Nuclear Gradients for State-Averaged Configuration Interaction Singles Variants: Application to Conical Intersections.Journal of chemical theory and computation · 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
- Efficient Implementation of Approximate Fourth OrderJournal of chemical theory and computation · 2025Article
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2 authors.
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Abstract
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical systems of photochemical interest have yet to be fully determined. We investigate the performance of the SS-CASSCF theory for the low-lying ground and excited states in the double bond rotation of ethylene. We show that state-specific approximations with a minimal (2e,2o) active space provide comparable accuracy to state-averaged calculations with much larger active spaces, while optimizing the orbitals for each excited state significantly improves the spatial diffusivity of the wave function. However, the incorrect ordering of state-specific solutions causes excited state solutions to coalesce and disappear, creating unphysical discontinuities in the potential energy surface. Our findings highlight the theoretical challenges that must be overcome to realize practical applications of state-specific electronic structure theory for computational photochemistry.
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