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Related Experiment Videos

Multireference Brillouin-Wigner coupled clusters method with noniterative perturbative connected triples.

Ondrej Demel1, Jirí Pittner

  • 1J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejskova 3, 18223 Prague 8, Czech Republic.

The Journal of Chemical Physics
|April 22, 2006
PubMed
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We developed a new quantum chemistry method, the multireference Brillouin-Wigner coupled cluster with singles, doubles, and noniterative perturbative triples (MR BWCCSD(T)), for accurate electronic structure calculations. This method shows good agreement with existing techniques for molecular systems.

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Coupled cluster methods are essential for accurate electronic structure calculations.
  • Accurate treatment of electron correlation is crucial for understanding molecular properties.
  • Existing methods may face limitations for systems with multiple important electronic configurations.

Purpose of the Study:

  • To develop and implement a state-specific Brillouin-Wigner coupled cluster method.
  • To extend the method to handle general numbers of closed- and open-shell reference configurations.
  • To assess the accuracy of the newly developed MR BWCCSD(T) method.

Main Methods:

  • Implementation of the state-specific Brillouin-Wigner coupled cluster method.

Related Experiment Videos

  • Inclusion of singles, doubles, and noniterative perturbative triples (MR BWCCSD(T)).
  • Application to calculate electronic states of O2 and the automerization barrier of cyclobutadiene.

    • Main Results:

    • The MR BWCCSD(T) method was successfully developed and implemented.
    • Calculations for the oxygen molecule showed good agreement with the iterative MR BWCCSDTalpha method.
    • The effect of connected triples on the cyclobutadiene automerization barrier was found to be minor.

    Conclusions:

    • The developed MR BWCCSD(T) method provides an accurate approach for electronic structure calculations.
    • The method is applicable to systems with multiple electronic configurations.
    • The findings are consistent with previous theoretical studies.