ArticleThe journal of physical chemistry letters2023
Corresponding Active Orbital Spaces along Chemical Reaction Paths.
Article in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals.Nature communications · 2026Article
- Quantum Information Theory on Sparse Wave Functions and Applications for Quantum Chemistry.The journal of physical chemistry. A · 2025Article
- Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic Acid.Molecules (Basel, Switzerland) · 2024Article
- Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks.The journal of physical chemistry. A · 2024Article
- Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations.ACS central science · 2024Article
- Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size.Journal of chemical theory and computation · 2023Article
- Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary Steps.Journal of chemical theory and computation · 2023Article
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Authors and funding
2 authors.
Funding
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Abstract
The accuracy of reaction energy profiles calculated with multiconfigurational electronic structure methods and corrected by multireference perturbation theory depends crucially on consistent active orbital spaces selected along the reaction path. However, it has been challenging to choose molecular orbitals that can be considered corresponding in different molecular structures. Here, we demonstrate how active orbital spaces can be selected consistently along reaction coordinates in a fully automatized way. The approach requires no structure interpolation between reactants and products. Instead, it emerges from a synergy of the Direct Orbital Selection orbital mapping ansatz combined with our fully automated active space selection algorithm autoCAS. We demonstrate our algorithm for the potential energy profile of the homolytic carbon-carbon bond dissociation and rotation around the double bond of 1-pentene in the electronic ground state. However, our algorithm also applies to electronically excited Born-Oppenheimer surfaces.
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Registered trials
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