Spin-Adapted Restricted Open-Shell Hartree-Fock: Implementation and Model System Results

A 72.2 KB ZIP file contains data from a spin-adapted configuration-state-function restricted open-shell Hartree–Fock implementation in OpenMolcas. Author Maru Song published the dataset on figshare in May 2026, demonstrating the method's computational efficiency on nickel-water model systems and its limitations for iron–sulfur clusters. The dataset includes results from a perturbation strategy that improves agreement with more expensive calculations.

Use Cases

• Benchmarking spin-adapted ROHF implementations based on the described CSF-ROHF method.
• Analyzing convergence behavior and local minima avoidance based on the described orbital ordering effects.
• Evaluating computational efficiency gains on transition metal complexes based on the nickel-water model system results.
• Assessing the accuracy of dynamic correlation corrections based on the described perturbation strategy for iron–sulfur clusters.

Strengths

• The dataset is associated with a specific, peer-reviewed scientific method (CSF-ROHF) described in detail.
• Results are demonstrated on concrete model systems: {[NiII(H2O)4]nOn–1(H2O)2}2+ (n = 1, ..., 10).
• Includes comparative analysis against conventional high-spin ROHF and Complete Active Space Self-Consistent Field calculations.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset's 72.2 KB size suggests a limited scope, likely containing summary results rather than raw computational outputs.

Provenance

Source

figshare

Collection Method

Likely contains numerical results from quantum chemistry calculations performed with the OpenMolcas software.

Freshness

Last updated 2026-05-15 20:43:36; freshness should be verified.