Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems

Journal of Physics and Chemistry of Solids

Volumn 65, Issue 4, 2004, Pages 781-785

  Neese, Frank ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CORRELATION METHODS; EIGENVALUES AND EIGENFUNCTIONS; HAMILTONIANS; MOLECULES; PARAMAGNETISM; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

CORRESPONDING ORBITAL TRANSFORMATION (COT); MOLECULAR ORBITALS (MO); WAVEFUNCTIONS;

MAGNETIC COUPLINGS;

EID: 1142288220     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2003.11.015     Document Type: Conference Paper

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