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Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.

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Multiconfiguration pair-density functional theory (MC-PDFT) analyzes active space effects on molecular energy. Results show density is stable, but on-top ratios impact energy, guiding future functional design.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Multiconfiguration pair-density functional theory (MC-PDFT) combines multiconfiguration self-consistent-field (MCSCF) and on-top density functionals.
  • MC-PDFT aims to accurately describe both static and dynamic electron correlation in molecules.

Purpose of the Study:

  • Investigate the impact of active space selection on MC-PDFT total energy and its components.
  • Explore the dependence of on-top pair density, total density, and virial theorem satisfaction on active space choice.

Main Methods:

  • Utilized multiconfiguration pair-density functional theory (MC-PDFT).
  • Performed calculations on H2 and N2 molecules.
  • Analyzed the active space dependence of various electronic properties.

Main Results:

  • Molecular density and on-top pair density showed minimal change with active space variations.
  • The ratio of on-top pair density to the squared electron density varied significantly with active space.
  • This variation in the on-top ratio directly influenced the calculated on-top energy.

Conclusions:

  • The choice of active space critically affects the on-top energy component in MC-PDFT.
  • Findings provide a basis for developing improved on-top density functionals.
  • This research lays groundwork for automating active space selection in MC-PDFT calculations.