Density-functional theory-based chemical reactivity indices in the Hartree-Fock method. I. Unrestricted Hartree-Fock method for a noninteger number of electrons

Journal of Chemical Physics

Volumn 123, Issue 12, 2005, Pages

  Balawender, Robert ^a   Geerlings, Paul ^b  

^a INSTITUTE OF PHYSICAL CHEMISTRY   (Poland)

^b VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY MATRICES; REACTIVITY INDICES; SPIN-ORBITALS; UNRESTRICTED HARTEE-FOCK (UHF) METHOD;

HARDNESS; MATRIX ALGEBRA; NUMBER THEORY; PROBABILITY DENSITY FUNCTION;

ELECTRONS;

EID: 26044465783     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2012329     Document Type: Article

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