H4 and LiH3 Molecular Configurations for Geometric Phase Analysis

8.1 KB of XYZ format data from full configuration interaction and single-reference calculations for H4 and LiH3 molecular models. Author Marcel Nooijen published this dataset on figshare in April 2026 to investigate geometric phase effects far from conical intersections. The data supports a conjecture about degeneracy points in restricted Hartree–Fock solutions.

Use Cases

• Testing theoretical conjectures about geometric phase emergence based on molecular configuration trajectories.
• Analyzing potential energy surface cusps or discontinuities based on single-reference wave function character changes.
• Studying multireference character in systems with large ground-excited state energy gaps based on closed-loop trajectory calculations.
• Benchmarking full configuration interaction results against closed-shell single-reference calculations for small molecular models.

Strengths

• Dataset is openly licensed under CC-BY-NC-4.0.
• Focuses on specific, well-defined toy models (H4 and LiH3).
• Data is recent, last updated on 2026-04-17.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The 8.1 KB size indicates a very small, illustrative dataset.

Provenance

Source

figshare, author Marcel Nooijen.

Collection Method

Data generated from full configuration interaction and closed-shell single-reference calculations.

Time Range

Publication date is 2026.

Freshness

Last updated 2026-04-17 21:29:27.

Geography

Not applicable; computational chemistry data.