• Media type: E-Article
  • Title: Transcorrelated coupled cluster methods
  • Contributor: Schraivogel, Thomas; Cohen, Aron J.; Alavi, Ali; Kats, Daniel
  • imprint: AIP Publishing, 2021
  • Published in: The Journal of Chemical Physics
  • Language: English
  • DOI: 10.1063/5.0072495
  • ISSN: 0021-9606; 1089-7690
  • Keywords: Physical and Theoretical Chemistry ; General Physics and Astronomy
  • Origination:
  • Footnote:
  • Description: <jats:p>Transcorrelated coupled cluster and distinguishable cluster methods are presented. The Hamiltonian is similarity transformed with a Jastrow factor in the first quantization, which results in up to three-body integrals. The coupled cluster with singles and doubles equations on this transformed Hamiltonian are formulated and implemented. It is demonstrated that the resulting methods have a superior basis set convergence and accuracy to the corresponding conventional and explicitly correlated methods. Additionally, approximations for three-body integrals are suggested and tested.</jats:p>