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Electric multipole moments calculation with explicitly correlated coupled-cluster wavefunctions.

Denis Bokhan1, Dmitrii N Trubnikov1, Rodney J Bartlett2

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This study presents a new computational method for calculating molecular dipole and quadrupole moments using explicitly correlated coupled-cluster theory. The method achieves high accuracy for these crucial molecular properties, even with smaller basis sets.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Accurate calculation of molecular dipole and quadrupole moments is essential for understanding molecular properties and interactions.
  • Traditional methods can be computationally expensive, especially when high accuracy is required.
  • Explicitly correlated methods offer a way to improve accuracy by including inter-electron distances in the wavefunction ansatz.

Purpose of the Study:

  • To formulate and implement a computational method for calculating expectation values of dipole and quadrupole moments using the linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] model.
  • To derive and implement an explicitly correlated version of the Λ equations within this framework.
  • To assess the accuracy and efficiency of the developed method for molecular property calculations.

Main Methods:

  • Formulation and implementation of a computational method based on the explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] model.
  • Derivation and implementation of explicitly correlated Λ equations.
  • Numerical tests on molecular systems to evaluate the accuracy of calculated dipole and quadrupole moments.

Main Results:

  • The developed method provides accurate expectation values for dipole moments, achieving accuracy up to 0.01 a.u. at the double-ζ basis set level compared to the complete basis set limit.
  • For quadrupole moments, the method yields results accurate up to 0.1 a.u. at the double-ζ level.
  • With triple-ζ basis sets, the errors for quadrupole moments are reduced to below 0.01 a.u.

Conclusions:

  • The implemented explicitly correlated coupled-cluster method offers a computationally efficient and accurate approach for calculating molecular dipole and quadrupole moments.
  • The method demonstrates significant improvements in accuracy, particularly at smaller basis set sizes, reducing the computational cost for high-precision molecular property predictions.
  • This advancement is valuable for various applications in computational chemistry and molecular physics requiring precise electric moments.