Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations

Journal of Chemical Physics

Volumn 131, Issue 14, 2009, Pages

  Lutns, Ola B ^a   Teale, Andrew M ^a   Helgaker, Trygve ^a   Tozer, David J ^b   Ruud, Kenneth ^c   Gauss, Jürgen ^d  

^a UNIVERSITY OF OSLO   (Norway)

^b DURHAM UNIVERSITY   (United Kingdom)

^c UNIVERSITY OF TROMSØ   (Norway)

^d JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ORBITAL; BASIS SETS; BENCHMARK DATA; CCSD; COUPLED CLUSTERS; COUPLED-CLUSTER CALCULATIONS; COUPLED-CLUSTER SINGLES; CURRENT DEPENDENCE; DATA SETS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL CALCULATIONS; DENSITY-FUNCTIONAL METHODS; ELECTRONIC DENSITY; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL DATA; EXTRAPOLATION TECHNIQUES; G TENSORS; MAGNETIZABILITIES; VIBRATIONAL EFFECTS; ZERO-POINT VIBRATIONAL CORRECTIONS;

APPROXIMATION THEORY; MOLECULAR ORBITALS; QUANTUM CHEMISTRY; SET THEORY; TENSORS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 70350454948     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3242081     Document Type: Article

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