The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters

Journal of Chemical Physics

Volumn 132, Issue 14, 2010, Pages

  Ganyushin, Dmitry ^a   Gilka, Natalie ^b   Taylor, Peter R ^c   Marian, Christel M ^d   Neese, Frank ^a  

^a UNIVERSITY OF BONN   (Germany)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

^c UNIVERSITY OF WARWICK   (United Kingdom)

^d HEINRICH HEINE UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; AUXILIARY BASIS SETS; BASIS SETS; CENTRAL COMPONENT; DIATOMIC MOLECULES; EFFECTIVE SPIN HAMILTONIAN; ELECTRON SPINS; ELECTRONIC CORRELATION; EXPERIMENTAL DATA; FIRST-ORDER PERTURBATION THEORY; IDENTITY APPROXIMATION; LINEAR POLYENES; MULTI REFERENCE CONFIGURATION INTERACTIONS; POLYACENES; SPIN-SPIN; ZERO-FIELD SPLITTING PARAMETERS; ZERO-FIELD SPLITTINGS;

HAMILTONIANS; PERTURBATION TECHNIQUES; SULFUR COMPOUNDS;

SPIN DYNAMICS;

EID: 77951102914     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3367718     Document Type: Article

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