ArticleJournal of chemical theory and computation2019
Constructing Molecular π-Orbital Active Spaces for Multireference Calculations of Conjugated Systems.
Article in Journal of chemical theory and computation, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed.
- Automated Active Space Selection with CASCI Dipole Moments.Journal of chemical theory and computation · 2026Article
- QCMaquis 4.0: Multipurpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group.The journal of physical chemistry. A · 2025Article
- Simulating Real-Time Molecular Electron Dynamics Efficiently Using the Time-Dependent Density Matrix Renormalization Group.Journal of chemical theory and computation · 2024Article
- Electronic Structure Methods for Simulating Flavin's Spectroscopy and Photophysics: Comparison of Multi-reference, TD-DFT, and Single-Reference Wave Function Methods.The journal of physical chemistry. B · 2024Article
- Physically Motivated Improvements of Variational Quantum Eigensolvers.Journal of chemical theory and computation · 2024Article
- Switching the proton-coupled electron transfer mechanism for non-canonical tyrosine residues in aChemical science · 2024Article
- Automated, Consistent, and Even-Handed Selection of Active Orbital Spaces for Quantum Embedding.Journal of chemical theory and computation · 2023Article
- Automated Active Space Selection with Dipole Moments.Journal of chemical theory and computation · 2023Article
- Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection.Journal of chemical theory and computation · 2022Article
- Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations.Journal of chemical theory and computation · 2020Article
- Article
- Substituent Effects on Photochemistry of Anthracene-Phenol-Pyridine Triads Revealed by Multireference Calculations.Journal of the American Chemical Society · 2020Article
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Abstract
Molecules with conjugated π systems often feature strong electron correlation and therefore require multireference methods for a reliable computational description. A key prerequisite for the successful application of such methods is the choice of a suitable active space. Herein the automated π-orbital space (PiOS) method for selecting active spaces for multireference calculations of conjugated π systems is presented. This approach allows the construction of small but effective active spaces based on Hückel theory. To demonstrate its performance, π → π* excitations for benzene, octatetraene, and free-base porphine are computed. In addition, this technique can be combined with the automated atomic valence active space method to compute excitations in complex systems with multiple conjugated fragments. This combined approach was used to generate two-dimensional potential energy surfaces for multiple electronic states associated with photoinduced electron-coupled double proton transfer in the blue-light-using flavin photoreceptor protein. These types of methods for the automated selection of active space orbitals are important for ensuring consistency and reproducibility of multireference approaches for a wide range of chemical and biological systems.
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