The subtleties of explicitly correlated Z-averaged perturbation theory: Choosing an R12 method for high-spin open-shell molecules

Journal of Chemical Physics

Volumn 131, Issue 24, 2009, Pages

  Wilke, Jeremiah J ^a   Schaefer, Henry F ^a  

^a UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION ENERGIES; BASIS SETS; BASIS-SET LIMITS; CCSD; CORRELATED WAVE FUNCTIONS; COUPLED CLUSTERS; DOUBLE EXCITATIONS; EFFICIENCY GAIN; EXTRAPOLATION TECHNIQUES; INDEPENDENT SET; OPEN-SHELL; OPEN-SHELL MOLECULES; OPEN-SHELL STATE; ORBITALS; PERTURBATION THEORY; RESTRICTED FORMULATION; SECOND ORDER PERTURBATION THEORY;

APPROXIMATION THEORY; COST REDUCTION; SPIN DYNAMICS;

PERTURBATION TECHNIQUES;

EID: 73649147712     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3269031     Document Type: Article

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