Zero-field splitting in nickel(II) complexes: A comparison of DFT and multi-configurational wavefunction calculations

Journal of Chemical Physics

Volumn 138, Issue 6, 2013, Pages

  Kubica, A ^a   Kowalewski, J ^b   Kruk, D ^c   Odelius, M ^d  

^a JAGIELLONIAN UNIVERSITY   (Poland)

^b STOCKHOLM UNIVERSITY   (Sweden)

^c UNIVERSITY OF WARMIA AND MAZURY IN OLSZTYN   (Poland)

^d ALBANOVA UNIVERSITY CENTER   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; DENSITY FUNCTIONAL THEORY METHODS; DFT METHOD; ELECTRON SPINS; EXPERIMENTAL DATUM; FIVE-COORDINATED; FUNCTIONALS; NICKEL COMPLEX; PERTURBATION APPROACH; PERTURBATION THEORY; PROGRAM PACKAGES; SECOND ORDER PERTURBATION THEORY; VALENCE STATE; ZERO-FIELD SPLITTINGS;

CALCULATIONS; COORDINATION REACTIONS; DENSITY FUNCTIONAL THEORY; MAGNETIC MOMENTS; NICKEL COMPOUNDS; SOFTWARE PACKAGES;

HAMILTONIANS;

EID: 84874239744     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4790167     Document Type: Article

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