Atomic Correlation and Total Energy Benchmarks for Rb–Xe Elements

A 104.4 KB dataset provides benchmark total energy calculations for fifth-row elements (Rb–Xe) using correlation-consistent effective core potentials (ccECPs). Data was generated by Aqsa Shaikh using configuration interaction, coupled-cluster, and quantum Monte Carlo methods, with basis sets extrapolated to the complete basis set limit. The dataset was last updated on 2026-04-28.

Use Cases

• Benchmarking the accuracy of correlation-consistent effective core potentials (ccECPs) based on total energy data.
• Estimating fixed-node biases in diffusion Monte Carlo (DMC) calculations using the provided DMC datasets.
• Analyzing electron density and localization insights from kinetic energies evaluated at the FCI/CISD level.
• Validating correlated electronic structure methods (CI, CC, QMC) for fifth-row elements.

Strengths

• Benchmarks multiple correlated methods: configuration interaction (CI), coupled-cluster (CC), and quantum Monte Carlo (QMC).
• Provides data extrapolated to the complete basis set (CBS) limit for more accurate energy estimates.
• Includes datasets specifically for diffusion Monte Carlo (DMC) to quantify fixed-node biases.

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 104.4 KB size indicates a very limited scope, likely containing summary results rather than raw computational outputs.

Provenance

Source

figshare, author Aqsa Shaikh

Collection Method

Computational calculations using correlation-consistent effective core potentials (ccECPs) and various correlated electronic structure methods.

Freshness

Last updated 2026-04-28 11:06:46; freshness should be verified.