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Charge delocalization error in Piris natural orbital functionals.

Juan Felipe Huan Lew-Yee1, Jorge M Del Campo1

  • 1Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, Mexico City C.P. 04510, Mexico.

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Piris Natural Orbital Functionals (PNOFs) show promise for studying charge delocalization errors. PNOF7 offers improved static correlation treatment, making PNOFs suitable for charge-related problems.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry

Background:

  • Piris Natural Orbital Functionals (PNOFs) are efficient for strong correlation.
  • Charge delocalization error affects calculations of charged systems.

Purpose of the Study:

  • Evaluate PNOF5 and PNOF7 for charge delocalization error.
  • Assess PNOF performance in systems with static correlation.

Main Methods:

  • Studied charged helium atom chains and W4-17-MR molecules.
  • Analyzed energy, charge distribution, and correlation regimes.

Main Results:

  • PNOF5 favors localized charge distributions.
  • PNOF7 improves static correlation and approaches correct energy limits.
  • PNOF7 may delocalize charge in strong correlation regimes.

Conclusions:

  • PNOFs can address both static correlation and charge delocalization.
  • PNOFs are a viable option for studying charge-related issues.