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Can density cumulant functional theory describe static correlation effects?

J Wayne Mullinax1, Alexander Yu Sokolov1,2, Henry F Schaefer1

  • 1Center for Computational Quantum Chemistry, University of Georgia , Athens, Georgia 30602, United States.

Journal of Chemical Theory and Computation
|November 18, 2015
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Density Cumulant Functional Theory (DCT) methods show promise for capturing static correlation effects in challenging molecular systems. While offering significant improvements over CCSD, DCT variants should be used cautiously for highly accurate predictions.

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Area of Science:

  • Quantum chemistry
  • Computational chemistry
  • Electronic structure theory

Background:

  • Static correlation is crucial for accurately describing multideterminant electronic wave functions.
  • Standard single-reference methods often struggle with systems exhibiting strong static correlation.
  • Density Cumulant Functional Theory (DCT) offers a potential avenue for addressing these limitations.

Purpose of the Study:

  • To evaluate the performance of Density Cumulant Functional Theory (DCT) variants (ODC-12, DC-12) in capturing static correlation.
  • To compare DCT performance against established multireference and single-reference methods.
  • To assess the reliability of DCT for systems with significant multideterminant character.

Main Methods:

  • Calculation of molecular properties for challenging systems (e.g., Be2, C2, m-benzyne, 2,6-pyridyne) using ODC-12 and DC-12 DCT.
  • Comparison with Multireference Configuration Interaction (MRCI) and Multireference Coupled-Cluster (MRCC) theories.
  • Benchmarking against single-reference Coupled-Cluster with Singles, Doubles, and perturbative Triples (CCSD(T)) and Coupled-Cluster with Singles and Doubles (CCSD).

Main Results:

  • DCT methods provide performance intermediate between CCSD and CCSD(T), significantly outperforming CCSD.
  • ODC-12 and CCSD(T) accurately predict global minimum structures for systems like Be2, m-benzyne, and 2,6-pyridyne, unlike CCSD.
  • DCT natural orbital occupations can diagnose the presence of multireference effects.

Conclusions:

  • DC-12 and ODC-12 DCT methods demonstrate capability in describing emerging static correlation.
  • These DCT methods offer a valuable improvement over CCSD for systems with multideterminant character.
  • Caution is advised when high accuracy is paramount; DCT is a promising tool for diagnosing static correlation.