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- aggregation classification "A1".
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2012".
- aggregation format "application/pdf".
- aggregation hasFormat 2961300.bibtex.
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- aggregation isPartOf urn:issn:1432-881X.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Physics and Astronomy".
- aggregation title "Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method".
- aggregation abstract "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.".
- aggregation authorList BK936109.
- aggregation issue "6".
- aggregation volume "131".
- aggregation aggregates 2961308.
- aggregation isDescribedBy 2961300.
- aggregation similarTo s00214-012-1227-6.
- aggregation similarTo LU-2961300.