ArticleJournal of chemical theory and computation2020
Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations.
Article in Journal of chemical theory and computation, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Hybrid HPC and Quantum Computing Framework for Multiscale Modeling of Chemical Systems.Journal of chemical theory and computation · 2026Article
- Aromaticity-Induced Spin State Switching and High-Spin States in Non-Alternant Polyradicals.Journal of computational chemistry · 2026Article
- High-Spin Porphyrin Polyradicals.ACS omega · 2026Article
- Improving the Runtime of Quantum Phase Estimation for Chemistry through Basis Set Optimization.Journal of chemical theory and computation · 2025Article
- Prediction ofInternational journal of molecular sciences · 2025Article
- A Polarizable CASSCF/MM Approach Using the Interface Between OpenMMPol Library and Cfour.Journal of computational chemistry · 2025Article
- Simulating Real-Time Molecular Electron Dynamics Efficiently Using the Time-Dependent Density Matrix Renormalization Group.Journal of chemical theory and computation · 2024Article
- Leap from Diradicals to Tetraradicals by Topological Control of π-Conjugation.The Journal of organic chemistry · 2024Article
- Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection.Journal of chemical theory and computation · 2022Article
- Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals.Journal of chemical theory and computation · 2021Article
- Electronic Structure of Nitrobenzene: A Benchmark Example of the Accuracy of the Multi-State CASPT2 Theory.The journal of physical chemistry. A · 2021Article
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Authors and funding
2 authors.
Funding
Abstract
Several methods of constructing the active orbital space for multiconfigurational wave functions are compared on typical moderately strongly or strongly correlated ground-state molecules. The relative merits of these methods and problems inherent in multiconfigurational calculations are discussed. Strong correlation in the ground electronic state is found typically in larger conjugated and in antiaromatic systems, transition states which involve bond breaking or formation, and transition metal complexes. Our examples include polyenes, polyacenes, the reactant, product and transition state of the Bergman cyclization, and two transition metal complexes: Hieber's anion [(CO)
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