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Stanislav Kedžuch1,2, Ján Šimunek1, Matej Veis1

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry

Background:

  • Doubly occupied pair Coupled Cluster (pCCD) theory excels at describing static electron correlation.
  • Static electron correlation is crucial for accurately modeling chemical systems with strong electron interactions.

Purpose of the Study:

  • Introduce and implement a variant of pCCD theory (pCCSD-F12) that includes single excitations and explicit dynamic correlation via F12 methods.
  • Reduce the computational scaling compared to standard coupled cluster methods (CCSD-F12).
  • Investigate the performance of different reference states and Brueckner orbitals within the new framework.

Main Methods:

  • Developed and implemented the pCCSD-F12 method.
  • Utilized Slater-type geminals and fixed cusp conditions (SP-ansatz) for explicit correlation.
  • Tested reference states from canonical, localized, and Brueckner molecular orbitals.
  • Applied the method to hydrogen rings and dissociation curves of HF, N2, and CO2.

Main Results:

  • The pCCSD-F12 method significantly reduces computational scaling compared to CCSD-F12.
  • Investigated the impact of different orbital choices on the accuracy of the results.
  • The Brueckner orbital variant (B-pCCD-F12) naturally eliminates single excitations.
  • Achieved accurate results for model systems and reaction enthalpies.

Conclusions:

  • pCCSD-F12 provides a computationally efficient and accurate approach for treating static and dynamic electron correlation.
  • The use of Brueckner orbitals offers a promising avenue for further simplification and accuracy.
  • This method holds potential for broader applications in quantum chemistry.