The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules

Journal of Chemical Physics

Volumn 120, Issue 18, 2004, Pages 8364-8372

  Gritsenko, O V ^a   Baerends, E J ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ASYMPTOTIC STABILITY; ATMOSPHERIC CHEMISTRY; CHLORINE COMPOUNDS; CONFORMAL MAPPING; GROUND STATE; IONIZATION; ITERATIVE METHODS; KINETIC ENERGY; MAGNETIC FIELDS; MAGNETIZATION; NITROGEN OXIDES; PHOTOELECTRON SPECTROSCOPY; POLARIZATION; PROBABILITY DENSITY FUNCTION;

HOHENBERG-KOHN THEOREM; KOOPMAN'S THEOREM; SPIN DENSITIES; SPIN-DENSITY FUNCTIONAL THEORY; VERTICAL IONIZATION POTENTIAL (VIP);

MOLECULAR DYNAMICS;

EID: 2542476143     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1698561     Document Type: Article

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