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Another Angle on Benchmarking Noncovalent Interactions.

Vladimir Fishman1, Michał Lesiuk2, Jan M L Martin1

  • 1Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, 7610001 Reḥovot, Israel.

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|February 26, 2025
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This summary is machine-generated.

Coupled cluster methods like CCSD(T) are standard for noncovalent interactions. This study proposes a linear correlation energy evolution for π-stacked systems, offering a new probe for electron correlation methods.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Electronic Structure Theory

Background:

  • Coupled cluster methods, particularly CCSD(T), are the benchmark for calculating noncovalent interactions.
  • Fixed-node quantum Monte Carlo (FN-DMC) shows increasing divergence from CCSD(T) for larger systems, especially those with π-stacking.
  • Higher-level post-CCSD(T) methods are computationally expensive, necessitating alternative approaches.

Purpose of the Study:

  • To investigate the behavior of electron correlation methods for π-stacked systems.
  • To propose a new method for estimating post-CCSD(T) contributions.
  • To analyze the divergence of FN-DMC from CCSD(T) in relation to system size.

Main Methods:

  • Analysis of the evolution of correlation energy with the number of subunits in π-stacked systems (acene and alkadiene dimers).
  • Linear fitting of correlation energy versus subunit number to define a slope as a probe.
  • Comparison with higher-level coupled cluster calculations (e.g., CCSDT(Q)) for benzene and naphthalene dimers.

Main Results:

  • The correlation energy evolution for π-stacked sequences is found to be nearly linear.
  • The slope of this linear trend serves as a reliable probe for electron correlation method behavior.
  • CCSD(T) slightly overbinds in dimers, but less so than indicated by FN-DMC results.

Conclusions:

  • The linear evolution of correlation energy offers a practical approach to assess electron correlation methods for π-stacked systems.
  • This method provides a more accurate estimation of post-CCSD(T) contributions than FN-DMC for these systems.
  • The findings refine our understanding of the accuracy of CCSD(T) and FN-DMC for noncovalent interactions in extended π-systems.