ArticleJournal of chemical theory and computation2022
Implementation of Occupied and Virtual Edmiston-Ruedenberg Orbitals Using Cholesky Decomposed Integrals.
Article in Journal of chemical theory and computation, 2022. 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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7 citing papers in PubMed.
- Linear-Scaling Asymmetric Triples Correction through the Solution of the DLPNO-CCSD Lambda Equations: DLPNO-CCSD(T)Λ.Journal of chemical theory and computation · 2026Article
- The Role of Charge Resonances in the Benzene Dimer.ACS physical chemistry Au · 2026Article
- Local Pair Natural Orbital-Based Coupled-Cluster Theory through Full Quadruples (DLPNO-CCSDTQ).Journal of chemical theory and computation · 2026Article
- A Complete Active Space Self-Consistent Field Approach for Molecules in QED Environments.Journal of chemical theory and computation · 2025Article
- Toward Polaritonic Molecular Orbitals for Large Molecular Systems.Journal of chemical theory and computation · 2024Article
- Particle-Breaking Unrestricted Hartree-Fock Theory for Open Molecular Systems.The journal of physical chemistry. A · 2024Article
- Particle-Breaking Hartree-Fock Theory for Open Molecular Systems.The journal of physical chemistry. A · 2023Article
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Authors and funding
4 authors.
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Abstract
We present a trust-region optimization of the Edmiston-Ruedenberg orbital localization function. The approach is used to localize both the occupied and the virtual orbitals and is the first demonstration of general virtual orbital localization using the Edmiston-Ruedenberg localization function. In the Edmiston-Ruedenberg approach, the sum of the orbital self-repulsion energies is maximized to obtain the localized orbitals. The Cholesky decomposition reduces the cost of transforming the electron repulsion integrals, and the overall scaling of our implementation is
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