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Accurate Atomic Correlation and Total Energies for Correlation-Consistent Effective Core Potentials II: Rb-Xe

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This study validates correlation-consistent effective core potentials (ccECPs) for accurate electronic structure calculations of fifth-row elements. These validated potentials provide reliable valence-only Hamiltonians for advanced quantum chemistry methods.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Accurate electronic structure calculations are crucial for understanding chemical properties.
  • Effective core potentials (ECPs) simplify calculations by treating core electrons implicitly.
  • Validating ECPs across various quantum chemical methods is essential for reliable results.

Purpose of the Study:

  • To perform accurate correlation and total energy calculations for fifth-row elements (Rb-Xe).
  • To validate the accuracy of correlation-consistent effective core potentials (ccECPs) within different quantum chemical methodologies.
  • To provide reliable valence-only Hamiltonians for many-body electronic structure calculations.

Main Methods:

  • Employed correlation-consistent effective core potentials (ccECPs).
  • Calculated total energies using configuration interaction (CI), coupled-cluster (CC), and quantum Monte Carlo (QMC) methods.
  • Extrapolated basis sets to the complete basis set (CBS) limit using systematic aug-cc-p(C)VnZ sets.

Main Results:

  • Achieved exact or nearly exact correlation and total energy calculations for Rb-Xe.
  • Validated the accuracy of ccECPs within CC, CI, and QMC frameworks.
  • Provided data sets for diffusion Monte Carlo (DMC) to assess fixed-node biases.

Conclusions:

  • ccECPs are validated for accurate electronic structure calculations of fifth-row elements.
  • The study provides tested and accurate valence-only Hamiltonians for many-body calculations.
  • Results confirm the reliability of ccECPs across various correlated quantum chemical methods.