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Bokhan D, Trubnikov DN, Bartlett RJ. Electric multipole moments calculation with explicitly correlated coupled-cluster wavefunctions. J Chem Phys. 2016;144(23):234107doi: 10.1063/1.4954065.
Bokhan, D., Trubnikov, D. N., & Bartlett, R. J. (2016). Electric multipole moments calculation with explicitly correlated coupled-cluster wavefunctions. The Journal of chemical physics, 144(23), 234107. https://doi.org/10.1063/1.4954065
Bokhan, Denis, et al. "Electric multipole moments calculation with explicitly correlated coupled-cluster wavefunctions." The Journal of chemical physics vol. 144,23 (2016): 234107. doi: https://doi.org/10.1063/1.4954065
Bokhan D, Trubnikov DN, Bartlett RJ. Electric multipole moments calculation with explicitly correlated coupled-cluster wavefunctions. J Chem Phys. 2016 Jun 21;144(23):234107. doi: 10.1063/1.4954065. PMID: 27334154.
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J Chem Phys. 2016 Jun 21;144(23):234107. doi: 10.1063/1.4954065.

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

The Journal of chemical physics

Denis Bokhan, Dmitrii N Trubnikov, Rodney J Bartlett

Affiliations

  1. Laboratory of Molecular Beams, Physical Chemistry Division, Department of Chemistry, Moscow Lomonosov State University, Moscow 119991, Russian Federation.
  2. Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.

PMID: 27334154 DOI: 10.1063/1.4954065

Abstract

A method of calculation of expectation values of dipole and quadrupole moments with wavefunctions, corresponding to linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] model has been formulated and implemented. As a part of algorithm, explicitly correlated version of Λ equations has also been derived and implemented. Numerical tests, conducted for sets of molecules, show that explicitly correlated results for expectation values of dipole moment are accurate up to 0.01 a.u. already at a double-ζ level compared to those in the complete basis set limit. The corresponding results for quadrupole moments at double-ζ level are accurate up to 0.1 a.u., while for the triple-ζ bases errors do not exceed 0.01 a.u.

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