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Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method

Jose Andres Cedillo Ortiz UGent, Dimitri Van Neck UGent and Patrick Bultinck UGent (2012) THEORETICAL CHEMISTRY ACCOUNTS. 131(6).
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.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
MATRIX, ENERGY, SYSTEMS, SCHEMES, ATOMS, Atomic charges, DENSITY-FUNCTIONAL THEORY, CHARGE EQUILIBRATION, SIMULATIONS, MOLECULES, Electronegativity equalization method, Mulliken population analysis, Kohn-Sham method, Hartree-Fock method
journal title
THEORETICAL CHEMISTRY ACCOUNTS
Theor. Chem. Acc.
volume
131
issue
6
article_number
UNSP 1227
pages
7 pages
Web of Science type
Article
Web of Science id
000305517600009
JCR category
CHEMISTRY, PHYSICAL
JCR impact factor
2.233 (2012)
JCR rank
62/133 (2012)
JCR quartile
2 (2012)
ISSN
1432-881X
DOI
10.1007/s00214-012-1227-6
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
2961300
handle
http://hdl.handle.net/1854/LU-2961300
date created
2012-07-12 10:01:53
date last changed
2012-07-12 10:35:16
@article{2961300,
  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.},
  articleno    = {UNSP 1227},
  author       = {Cedillo Ortiz, Jose Andres and Van Neck, Dimitri and Bultinck, Patrick},
  issn         = {1432-881X},
  journal      = {THEORETICAL CHEMISTRY ACCOUNTS},
  keyword      = {MATRIX,ENERGY,SYSTEMS,SCHEMES,ATOMS,Atomic charges,DENSITY-FUNCTIONAL THEORY,CHARGE EQUILIBRATION,SIMULATIONS,MOLECULES,Electronegativity equalization method,Mulliken population analysis,Kohn-Sham method,Hartree-Fock method},
  language     = {eng},
  number       = {6},
  pages        = {7},
  title        = {Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method},
  url          = {http://dx.doi.org/10.1007/s00214-012-1227-6},
  volume       = {131},
  year         = {2012},
}

Chicago
Cedillo Ortiz, Jose Andres, Dimitri Van Neck, and Patrick Bultinck. 2012. “Self-consistent Methods Constrained to a Fixed Number of Particles in a Given Fragment and Its Relation to the Electronegativity Equalization Method.” Theoretical Chemistry Accounts 131 (6).
APA
Cedillo Ortiz, J. A., Van Neck, D., & Bultinck, P. (2012). Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method. THEORETICAL CHEMISTRY ACCOUNTS, 131(6).
Vancouver
1.
Cedillo Ortiz JA, Van Neck D, Bultinck P. Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method. THEORETICAL CHEMISTRY ACCOUNTS. 2012;131(6).
MLA
Cedillo Ortiz, Jose Andres, Dimitri Van Neck, and Patrick Bultinck. “Self-consistent Methods Constrained to a Fixed Number of Particles in a Given Fragment and Its Relation to the Electronegativity Equalization Method.” THEORETICAL CHEMISTRY ACCOUNTS 131.6 (2012): n. pag. Print.