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S-Diagnostic─An a Posteriori Error Assessment for Single-Reference Coupled-Cluster Methods.

Fabian M Faulstich1, Håkon E Kristiansen2, Mihaly A Csirik2,3

  • 1Department of Mathematics, Rensselaer Polytechnic Institute, Troy, New York 12180, United States.

The Journal of Physical Chemistry. A
|October 24, 2023
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Summary
This summary is machine-generated.

A new S-diagnostic accurately assesses errors in single-reference coupled-cluster (SRCC) calculations. This method outperforms existing diagnostics for geometry optimizations and electronic correlation simulations, proving reliable for complex systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Single-reference coupled-cluster (SRCC) methods are crucial for accurate electronic structure calculations.
  • Existing diagnostics like T1, D1, max T2, and D2 have limitations in assessing SRCC accuracy.
  • Accurate error assessment is vital for reliable computational chemistry results.

Purpose of the Study:

  • To introduce and validate a novel a posteriori error assessment for SRCC methods, termed the S-diagnostic.
  • To compare the performance of the S-diagnostic against established SRCC diagnostic procedures.
  • To evaluate the S-diagnostic's efficacy in various computational chemistry scenarios.

Main Methods:

  • Mathematical derivation of the S-diagnostic based on SRCC variants.
  • Numerical scrutiny of the S-diagnostic for geometry optimizations.
  • Testing the S-diagnostic in electronic correlation simulations of varying difficulty.
  • Application to challenging systems like square-planar copper complexes ([CuCl4]2-, [Cu(NH3)4]2+, and [Cu(H2O)4]2+).

Main Results:

  • The S-diagnostic outperforms T1, D1, max T2, and D2 diagnostics.
  • It shows comparable performance to multideterminantal and multireference character indices.
  • The S-diagnostic correlates well with error measures in geometry optimizations.
  • It accurately predicts strong multireference regimes in electronic correlation simulations.
  • The S-diagnostic correctly identifies successful SRCC computations for copper complexes, unlike T1 and D1.

Conclusions:

  • The S-diagnostic is a robust and reliable a posteriori error assessment tool for SRCC calculations.
  • It offers improved accuracy and reliability compared to existing diagnostics, especially for challenging systems.
  • The S-diagnostic is a promising candidate for routine use in computational chemistry.