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

Articolo
Data di Pubblicazione:
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.
Tipologia CRIS:
01.01 Articolo in rivista
Keywords:
DENSITY-FUNCTIONAL THEORY; EXCHANGE-CORRELATION POTENTIALS; CORRECT ASYMPTOTIC-BEHAVIOR; TRANSITION-METAL-COMPLEXES; MANY-ELECTRON SYSTEMS
Elenco autori:
DELLA SALA, Fabio
Autori di Ateneo:
DELLA SALA FABIO
Link alla scheda completa:
https://iris.cnr.it/handle/20.500.14243/161901
Pubblicato in:
THEORETICAL CHEMISTRY ACCOUNTS (PRINT)
Journal
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