Aufbau Suppressed Coupled Cluster: One-Body Properties for Small Molecules

Conor Bready derived and implemented calculations for the one-body reduced density matrix using Aufbau suppressed coupled cluster theory. The resulting data includes excited state natural orbitals and one-body properties like atomic populations and dipole moments for simple valence and Rydberg systems. The dataset was uploaded to figshare on March 18, 2026, and is stored in a 55.3 KB XLSX file.

Use Cases

• Benchmarking dipole moment accuracy against linear response and equation-of-motion coupled cluster methods based on the description.
• Refining ASCC solutions for valence and Rydberg systems using natural orbitals as described.
• Studying the process of achieving orbital independence by repeatedly solving ASCC equations in successive natural orbital bases.

Strengths

• Dataset is focused on a specific, advanced quantum chemistry method (Aufbau suppressed coupled cluster theory).
• Includes high-level comparison data for dipole moments in small molecules as mentioned in the description.
• File size is 55.3 KB, indicating a compact and focused dataset.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset's scope is limited to simple valence and Rydberg systems as described.

Provenance

Source

figshare

Collection Method

Derived and implemented calculations for the one-body reduced density matrix from theoretical work.

Freshness

Last updated 2026-03-18 20:04:58; freshness should be verified.