Single-Reference Method Performance for High-Symmetry Systems

Shun Li's 14.5 KB dataset from 2026 assesses the performance of MP2, CCSD, CCSD(T), and DFT methods using complex molecular orbitals. It focuses on single-determinant representations for multireference states in atoms, linear, and nonlinear molecules with high symmetry. The data, stored in an XLSX file, evaluates accuracy for low-spin states of p- and d-block atoms and high-spin states of transition-metal diatomic molecules.

Use Cases

• Benchmarking CCSD(T) accuracy for multireference states based on the description of its performance with complex orbitals.
• Comparing DFT exchange-correlation functionals for transition-metal diatomics based on the described assessment of high-spin states.
• Developing symmetry-broken methods for atoms and linear molecules based on the described angular-momentum symmetry-broken approach.

Strengths

• Dataset is 14.5 KB, facilitating quick download and inspection.
• Explicitly compares performance of four established quantum chemistry methods: MP2, CCSD, CCSD(T), and DFT.
• Focuses on a specific, advanced theoretical concept: single-determinant representations for multireference states using complex orbitals.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The 14.5 KB size suggests a very limited scope, likely containing summary results rather than raw computational outputs.

Provenance

Source

figshare

Collection Method

Likely contains calculated results from electronic structure calculations as described.

Time Range

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Freshness

Last updated 2026-03-17 18:49:49; freshness should be verified.

Geography

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