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A new adiabatic connection (AC) method improves electron correlation in doubly occupied configuration interaction (DOCI) wave functions. While accurate for some systems, its performance degrades for stretched molecular geometries.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Electron correlation is crucial for accurate molecular electronic structure calculations.
  • Doubly Occupied Configuration Interaction (DOCI) provides a foundation but lacks sufficient electron correlation.
  • Developing accurate electron correlation corrections for DOCI is an ongoing challenge.

Purpose of the Study:

  • To develop and implement an adiabatic connection (AC) method as an electron correlation correction for DOCI wave functions.
  • To investigate the performance of the AC-DOCI approach using variational 2-electron reduced density matrices (v2RDM).
  • To assess the accuracy of AC-DOCI for molecular dissociation and reaction energies.

Main Methods:

  • Developed an adiabatic connection (AC) correction tailored for DOCI wave functions, termed AC-DOCI.
  • Rooted the working equations in the extended random phase approximation (ERPA), utilizing the ground-state two-electron reduced density matrix (2RDM).
  • Applied the v2RDM-driven AC-DOCI to the dissociation of N2, H2O, and a set of 45 reaction energies.

Main Results:

  • AC-DOCI yields energies comparable to second-order multireference perturbation theory near equilibrium for molecular dissociation.
  • The accuracy of AC-DOCI energy calculations degrades significantly at stretched molecular geometries.
  • For reaction energies, AC-DOCI demonstrates average accuracy comparable to single-reference second-order many-body perturbation theory.

Conclusions:

  • The AC-DOCI method offers a promising avenue for incorporating electron correlation into DOCI calculations.
  • Limitations arise at stretched geometries, potentially due to the ERPA's single-particle-transition ansatz and invalid assumptions about the adiabatic connection path.
  • Further development is needed to address the deficiencies observed at extended bond distances for broader applicability.