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Reduced Density Matrix-Driven Complete Active Apace Self-Consistent Field Corrected for Dynamic Correlation from the

Elvis Maradzike1, Michał Hapka2,3, Katarzyna Pernal2

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The new multireference adiabatic connection (AC) method improves calculations of dynamic electron correlation. It shows superior accuracy over NEVPT2 for molecular dissociation and thermochemistry, especially with advanced N-representability conditions.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Variational two-electron reduced density matrix (v2RDM)-driven complete active space self-consistent field (CASSCF) theory often lacks dynamic electron correlation.
  • Accurately capturing dynamic correlation is crucial for reliable quantum chemical calculations.

Purpose of the Study:

  • To apply the multireference adiabatic connection (AC) formalism to incorporate dynamic electron correlation effects into v2RDM-driven CASSCF.
  • To validate the AC approach by calculating potential energy curves and thermochemistry for molecular systems.

Main Methods:

  • The study employs the recently proposed multireference adiabatic connection (AC) formalism.
  • Calculations involve potential energy curves for N2 and H2O dissociation using v2RDM-driven CASSCF with approximate N-representability conditions (two-particle or partial three-particle).
  • Thermochemistry is assessed for 31 small-molecule reactions.

Main Results:

  • The AC approach recovers dynamic electron correlation effects missed by standard v2RDM-driven CASSCF.
  • AC yields smaller absolute errors than second-order N-electron perturbation theory (NEVPT2) for dissociation curves across both sets of N-representability conditions.
  • When using partial three-particle N-representability conditions, AC shows superior performance in thermochemistry compared to NEVPT2.

Conclusions:

  • The multireference adiabatic connection formalism is an effective method for improving the accuracy of v2RDM-driven CASSCF calculations.
  • The AC approach offers a promising avenue for more accurate predictions of molecular properties, including reaction energies and potential energy surfaces.