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Complete basis set extrapolation

M.R de Lara-Castells, et at, Complete basis set extrapolation limit for electronic structure calculations Energetic and nonenergetic properties of HeBr and HeBr2 van der Waals dimers, /. Chem. Phys. 115 (22) (2001) 10438-10449. [Pg.130]

Complete basis set extrapolation at RI-MP2 with CCSD(T) correction. [Pg.484]

Geometry optimized at R1-MP2/TZVPP, energy from a complete basis set extrapolation with CCSD(T) correction, Ref 115. [Pg.484]

Mackie, 1. D., and DiLabio, G. A. (2011]. Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies,/. Chem. Phys. 135, p. 134318, doi 10.1063/1.3643839. [Pg.112]

The main representative of this category is a family of methods known as CBS [complete basis set (extrapolation)] models and developed by Petersson and co-workers (Ref. 53 and references therein). These are intricate additivity schemes, whose main distinguishing feature is the inclusion of a procedure to extrapolate pair correlation energies to the infinite-basis set limit. Since the numerical factor involved in the extrapolation is determined empirically, the method is classified as a hybrid method here. [Pg.121]

Feller D, Peterson KA, Hill JG. On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies. J Chem Phys. 2011 135 044102. [Pg.216]


See other pages where Complete basis set extrapolation is mentioned: [Pg.278]    [Pg.279]    [Pg.281]    [Pg.272]    [Pg.132]    [Pg.144]    [Pg.455]    [Pg.455]    [Pg.101]    [Pg.106]    [Pg.201]    [Pg.201]    [Pg.522]    [Pg.166]    [Pg.184]    [Pg.343]    [Pg.200]    [Pg.291]    [Pg.144]    [Pg.2369]    [Pg.99]   
See also in sourсe #XX -- [ Pg.110 ]

See also in sourсe #XX -- [ Pg.279 ]




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