XS-CASSF Method: Molecular Excited State Energy Calculations

Research data supporting the article 'Accurate Energies for ππ* Excited States via Exchange Scaling: the XS-CASSF method'. The 135.0 MB dataset contains computational results for a set of investigated molecules, including hexatriene and pqdm, comparing methods like CASSCF, XS-CASSCF, CAM-B3LYP, and SCS-CC2. It was authored by Felix Plasser and last updated on 2026-04-14.

Use Cases

• Benchmarking the XS-CASSF method's accuracy based on energy gap and oscillator strength data compared to QUESTDB.
• Analyzing the effect of active space (μ-ν values) on excited state calculations for specific molecules like hexatriene.
• Comparing performance of different quantum chemistry methods (CASSCF, TDDFT, SCS-CC2) for molecular materials.
• Studying the impact of molecular rotation (angles 0-60 degrees) on excited state properties for the pqdm molecule.

Strengths

• Data is structured for reproducibility, with folders organized by molecule, method, and calculation parameters (μ-ν values).
• Includes comparisons against an established reference database (QUESTDB) for validation.
• Contains results from multiple computational methods (CASSCF, XS-CASSCF, CAM-B3LYP, SCS-CC2) enabling direct benchmarking.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for large-scale ML tasks.

Provenance

Source

figshare, authored by Felix Plasser.

Collection Method

Computational quantum chemistry calculations performed with software packages like COLUMBUS, Q-Chem, and Turbomole.

Time Range

Publication date of the associated research article is not specified.

Freshness

Last updated 2026-04-14 07:43:32; freshness should be verified.

Geography

Spatial coverage is not applicable for computational chemistry data.