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The localized Hartree-Fock method for a self-interaction free Kohn-Sham potential: applications to closed and open-shell molecules

Academic Article
Publication Date:
2007
abstract:
The localized Hartree-Fock and the open-shell LHF (OSLHF) approaches are reviewed and rederived under a unique formalism. Three different treatments of the OSLHF correction term are discussed and results for excitation energies are presented for small- and medium-size closed- and open-shell molecules.
Iris type:
01.01 Articolo in rivista
Keywords:
DENSITY-FUNCTIONAL THEORY; EXCHANGE-CORRELATION POTENTIALS; CORRECT ASYMPTOTIC-BEHAVIOR; TRANSITION-METAL-COMPLEXES; MANY-ELECTRON SYSTEMS
List of contributors:
DELLA SALA, Fabio
Authors of the University:
DELLA SALA FABIO
Handle:
https://iris.cnr.it/handle/20.500.14243/161901
Published in:
THEORETICAL CHEMISTRY ACCOUNTS (PRINT)
Journal
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