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Constrained iterative Hirshfeld charges: A variational approach.

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We introduce a variational method for iterative Hirshfeld (HI) partitioning, enabling constrained atomic property calculations. This new approach offers flexibility and potential improvements over existing methods for atoms in molecules.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • The Hirshfeld partitioning scheme is a widely used method for assigning atomic properties within molecules.
  • Existing variants of the Hirshfeld partitioning scheme lack a straightforward method for imposing constraints.
  • Iterative Hirshfeld (HI) charges are typically derived from an information-theoretic framework.

Purpose of the Study:

  • To develop a variational procedure for the iterative Hirshfeld (HI) partitioning scheme.
  • To enable the imposition of constraints (e.g., fixed charges) on atomic properties during HI calculations.
  • To provide a formal and straightforward approach for constrained HI partitioning.

Main Methods:

  • Development of a variational procedure for the iterative Hirshfeld (HI) partitioning scheme.
  • Implementation of a method to impose constraints on atomic properties.
  • Mathematical proof of the existence of at least one solution to the HI equations.

Main Results:

  • The variational framework provides a formal approach for imposing constraints in HI calculations.
  • The developed method allows for the computation of HI atoms and their properties under constraints.
  • Numerical assessment shows the constrained iterative Hirshfeld method satisfies desirable traits for atoms in molecules.

Conclusions:

  • The variational procedure offers a flexible and potentially superior method for constrained atomic property calculations.
  • The approach has the potential to surpass existing methods for adding constraints in computing atomic properties.
  • The generality of the procedure suggests applicability to other computational chemistry problems.