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How many distinct and reliable multireference diagnostics are there?

Xiang Xu1,2, Luis Soriano-Agueda1,3, Xabier López1,2

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Economical multireference (MR) diagnostics are crucial for computational studies. INDmax is highlighted as a key diagnostic for identifying nondynamic correlation, offering a simple interpretation of molecular electronic structure.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Economical multireference (MR) diagnostics are vital for high-throughput computational studies.
  • Accurate identification of nondynamic correlation in large molecular datasets is challenging.
  • Benchmarking studies for effective MR diagnostics are limited.

Purpose of the Study:

  • To evaluate a wide range of correlation measures as potential MR diagnostics.
  • To identify criteria for effective MR diagnostics.
  • To propose INDmax as a reliable and interpretable MR diagnostic.

Main Methods:

  • Examination of various correlation measures.
  • Benchmarking of size-intensive correlation measures based on maximum metrics.
  • Analysis of natural orbital occupancy deviations.

Main Results:

  • A small set of valid, size-intensive correlation measures with similar predictive values were identified.
  • INDmax was highlighted as an effective diagnostic, capturing natural orbital occupancy deviations.
  • No energy-based correlation measures proved suitable for MR diagnostics.

Conclusions:

  • INDmax serves as an effective and easily interpretable MR diagnostic.
  • Size-intensive correlation measures based on maximum metrics are suitable for identifying nondynamic correlation.
  • Average correlation measures offer insights into electron correlation but are not ideal MR diagnostics.