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Dynamically screened local correlation method using enveloping localized orbitals.

Alexander A Auer1, Marcel Nooijen

  • 1Institut für Chemie, Technische Universität Chemnitz, D-09111 Chemnitz, Germany. alexander.auer@chemie.tu-chemnitz.de

The Journal of Chemical Physics
|July 20, 2006
PubMed
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This study introduces a local coupled cluster (CC) approach with dynamical screening, combining coupled cluster singles and doubles (CCSD) and perturbation theory for accurate quantum chemistry calculations. This method offers controllable accuracy and efficient convergence for molecular systems.

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Coupled cluster (CC) methods, particularly coupled cluster singles and doubles (CCSD), are highly accurate but computationally expensive for large molecular systems.
  • Local approximations aim to reduce the computational cost of CC methods by exploiting the locality of electron correlation.
  • Dynamical screening schemes offer a way to systematically control the accuracy of local approximations.

Purpose of the Study:

  • To present a novel local coupled cluster approach incorporating a dynamical screening scheme.
  • To develop a method that combines coupled cluster and perturbation theory for efficient and accurate electronic structure calculations.
  • To introduce a new set of localized orbitals for representing the occupied space in molecular calculations.

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Main Methods:

  • A local coupled cluster approach based on dynamical screening is presented.
  • Amplitudes are calculated using either coupled cluster singles and doubles (CCSD) or second-order Møller–Plesset perturbation theory (MP2) based on energy increments.
  • A new set of atom-centered, nonorthogonal local orbitals is employed for occupied space representation.

Main Results:

  • The proposed method achieves controllable accuracy and smooth convergence towards the exact CCSD result.
  • Benchmark calculations on heptane, serine, water hexamer, and oxadiazole-2-oxide demonstrate the method's performance.
  • Analysis of amplitude decay, truncation error, and convergence to the exact CCSD result is provided.

Conclusions:

  • The combined local coupled cluster and perturbation theory approach provides an efficient and accurate method for electronic structure calculations.
  • The dynamical screening scheme and new local orbitals contribute to controllable accuracy and smooth convergence.
  • The method shows promise for accurate calculations of molecular properties in various chemical systems.