Application of explicitly correlated coupled-cluster methods to molecules containing post-3 d main group elements

Molecular Physics

Volumn 109, Issue 22, 2011, Pages 2607-2623

  Peterson, Kirk A ^a   Krause, Christine ^b   Stoll, Hermann ^b   Hill, J Grant ^a,c   Werner, Hans Joachim ^b  

^a WASHINGTON STATE UNIVERSITY   (United States)

^b UNIVERSITY OF STUTTGART   (Germany)

^c UNIVERSITY OF GLASGOW   (United Kingdom)

Author keywords

CCSD(T) F12; core valence correlation; explicit correlation; heavy elements

Indexed keywords

3D ELECTRON; BASIS SETS; CCSD; CORE-VALENCE CORRELATION; CORRELATION TREATMENT; COUPLED-CLUSTER METHODS; DIATOMIC MOLECULES; DISSOCIATION ENERGIES; EQUILIBRIUM DISTANCES; HARMONIC VIBRATIONAL FREQUENCIES; HEAVY ELEMENTS; HIGHER ORDER; MAIN-GROUP ELEMENTS; ORBITAL BASIS SET;

CHEMICAL ELEMENTS; GALLIUM;

BENCHMARKING;

EID: 84863393106     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2011.624129     Document Type: Article

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