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This study enhances molecular orbital localization by using diverse atomic charge methods, improving upon older techniques. The new approach yields robust, chemically intuitive localized orbitals, applicable across various molecules.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • The Pipek-Mezey scheme is a method for generating localized molecular orbitals (LMOs).
  • Original Pipek-Mezey used Mulliken charges, which are ill-defined, and Löwdin charges have also been used.
  • Accurate LMOs are crucial for chemical intuition and understanding bonding.

Purpose of the Study:

  • To generalize the Pipek-Mezey scheme for molecular orbital localization.
  • To incorporate various atomic charge estimation methods beyond Mulliken and Löwdin charges.
  • To assess the impact of different charge schemes on the resulting localized orbitals.

Main Methods:

  • Generalized Pipek-Mezey scheme applied with Bader, Becke, Voronoi, Hirshfeld, Stockholder, and intrinsic atomic orbital charges.
  • Orbital localization calculations performed on a variety of molecules.
  • Implementation of these methods within the open-source electronic structure program ERKALE.

Main Results:

  • Localized orbitals obtained using diverse charge schemes were found to be similar.
  • The generalized method effectively separates sigma (σ) and pi (π) orbitals, as well as core and valence orbitals.
  • Results showed weak dependence on the basis set, unlike methods using Mulliken or Löwdin charges.

Conclusions:

  • The generalized Pipek-Mezey scheme provides robust and chemically intuitive localized molecular orbitals.
  • The method's insensitivity to the basis set enhances its reliability.
  • The developed localization methods are available in the open-source ERKALE program for broader use in electronic structure calculations.