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Erschienen in:
2014 | OriginalPaper | Buchkapitel
Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method
verfasst von : Andrés Cedillo, Dimitri Van Neck, Patrick Bultinck
Erschienen in: Theoretical Chemistry in Belgium
Verlag: Springer Berlin Heidelberg
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The variational procedure of the Hartree–Fock and Kohn–Sham methods can be modified by adding one or more constraints that fix the number of electrons in a given number of molecular fragments. The corresponding Euler–Lagrange equations lead to a modified Fock matrix, where the contribution from the constraints only depends on the overlap matrix, when using the Mulliken or Hirshfeld atoms-in-molecules method. For all compounds in the test set, the energy shows a quadratic dependence on the fixed charges. This behavior provides a procedure to obtain the atomic electronegativity and hardness parameters in the electronegativity equalization method.