ArticleThe journal of physical chemistry. A2024
Restricted Open-Shell Hartree-Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-Couplings.
Article in The journal of physical chemistry. A, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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8 citing papers in PubMed.
- Selecting Optimal Unrestricted Hartree-Fock Trial Wave Functions for Phaseless Auxiliary-Field Quantum Monte Carlo: Accuracy and Limitations in Modeling Three Iron-Sulfur Clusters.Journal of chemical theory and computation · 2026Article
- Spin-Adapted Restricted Open-Shell Hartree-Fock and Its Dynamic Correlation Extension.Journal of chemical theory and computation · 2026Article
- Determining molecular structure, coordination geometry, and molecular symmetry using a continuous symmetry operation measure software.Nature communications · 2025Article
- Response of a General Restricted Open-Shell Hartree-Fock Wave Function. I: Formalism, Analytic Gradients, and Electric and Magnetic Response Properties.The journal of physical chemistry. A · 2025Article
- Geometric Direct Minimization for Low-Spin Restricted Open-Shell Hartree-Fock Theory.Journal of chemical theory and computation · 2025Article
- General Spin Restricted Open-Shell Configuration Interaction Singles (GS-ROCIS): Implementation of Spin-Orbit Coupling and Zeeman Operators for Calculation of Optical and X-ray Absorption and Magnetic Circular Dichroism Spectra of Magnetically Coupled Transition Metal Systems.The journal of physical chemistry. A · 2025Article
- Core-Excited States for Open-Shell Systems in Similarity-Transformed Equation-of-Motion Theory.Journal of chemical theory and computation · 2025Article
- General Spin-Restricted Open-Shell Configuration Interaction Approach: Application to Metal K-Edge X-ray Absorption Spectra of Ferro- and Antiferromagnetically Coupled Dimers.The journal of physical chemistry. A · 2025Article
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3 authors.
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Abstract
In this work, we present a general spin restricted open-shell Hartree-Fock (ROHF) implementation that is able to generate self-consistent field (SCF) wave functions for an arbitrary configuration state function (CSF). These CSFs can contain an arbitrary number of unpaired electrons in arbitrary spin-couplings. The resulting method is named CSF-ROHF. We demonstrate that starting from the ROHF energy expression, for example, the one given by Edwards and Zerner, it is possible to obtain the values of the ROHF vector-coupling coefficients by setting up an open-shell for each group of consecutive parallel-coupled spins dictated by the unique spin-coupling pattern of any given CSF. To achieve this important and nontrivial goal, we employ the machinery of the iterative configuration expansion configuration interaction (ICE-CI) method, which is able to tackle general CI problems on the basis of spin-adapted CSFs. This development allows for the efficient generation of SCF spin-eigenfunctions for systems with complex spin-coupling patterns, such as polymetallic chains and metal clusters, while maintaining SCF scaling with system size (quadratic or less, depending on the specific algorithm and approximations chosen).
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