The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods

Journal of Chemical Physics

Volumn 137, Issue 3, 2012, Pages

  Angeli, Celestino ^a   Calzado, Carmen J ^b  

^a UNIVERSITY OF FERRARA   (Italy)

^b UNIVERSITY OF SEVILLE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE ORBITALS; ACTIVE SPACES; ANTIFERROMAGNETIC SYSTEMS; BINUCLEAR COMPLEXES; CAS-SCF; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; EXPERIMENTAL VALUES; IONIC STRUCTURE; J VALUE; LEVEL DIFFERENCE; MAGNETIC COUPLING CONSTANTS; MAGNETIC ORBITALS; METAL ATOMS; MULTI REFERENCE; ORBITALS; PERTURBATION THEORY; PERTURBATION THEORY METHODS;

MAGNETIC COUPLINGS; PERTURBATION TECHNIQUES;

ORBITAL CALCULATIONS;

EID: 84864226080     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4735018     Document Type: Article

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