ArticleJournal of chemical theory and computation2026
Spin-Adapted Restricted Open-Shell Hartree-Fock and Its Dynamic Correlation Extension.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 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
- Stochastic Difference-Dedicated Configuration Interaction for Magnetic Exchange in Large Active Spaces.Journal of chemical theory and computation · 2026Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We report a spin-adapted configuration-state-function restricted open-shell Hartree-Fock implementation in OpenMolcas, hereafter denoted CSF-ROHF. The implementation is based on the Graphical Unitary Group Approach for reduced density matrix evaluation, and on the Generalized Active Space and super-configuration interaction algorithms for the orbital optimization. The method enables orbital optimization of a single spin-pure electronic configuration at mean-field cost. Analysis of CSF-ROHF convergence reveals that the initial orbital ordering is decisive for avoiding and escaping local minima during optimization. The computational efficiency of the method, in terms of both iteration count and wall time, is demonstrated on {[Ni
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