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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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A general-order local coupled-cluster method based on the cluster-in-molecule approach.

Zoltán Rolik1, Mihály Kállay

  • 1Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, P.O. Box 91, H-1521 Budapest, Hungary.

The Journal of Chemical Physics
|September 22, 2011
PubMed
Summary

This study introduces a general-order local coupled-cluster (CC) method for accurate correlation energies in extended systems. This approach combines localized orbitals and frozen natural orbitals for efficient computation, enabling larger molecule calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Coupled-cluster (CC) methods are essential for accurate electronic structure calculations.
  • Calculating correlation energies for extended systems is computationally demanding.
  • Existing methods often struggle with scalability for large molecular systems.

Purpose of the Study:

  • To develop a general-order local coupled-cluster (CC) method for accurate correlation energies in extended systems.
  • To combine the cluster-in-molecule approach with frozen natural orbital (NO) techniques for computational cost reduction.
  • To enable accurate calculations for larger molecules than previously feasible.

Main Methods:

  • Localized occupied molecular orbitals (MOs) are generated.
  • Local subspaces of occupied and virtual orbitals are constructed for each MO using approximate Møller-Plesset NOs.
  • CC equations are solved within these local subspaces, and correlation energies are summed.

Main Results:

  • The local CC method scales as the fifth power of system size but remains competitive with CCSD and CCSD(T).
  • Significant computational time savings are achieved for higher-order CC methods, allowing calculations on considerably larger molecules.
  • Accuracy can be controlled by a single parameter: the occupation number threshold for NOs.

Conclusions:

  • The presented local CC method offers a balance between accuracy and computational efficiency for extended systems.
  • This approach facilitates higher-order electronic structure descriptions for chemically important molecular segments.
  • The method enables more efficient and accurate quantum chemical calculations for larger and more complex molecular systems.