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Systematic sequences of even-tempered Gaussian primitives in electron correlation studies using many-body perturbation theory
Authors:Stephen Wilson
Affiliation:(1) Daresbury Laboratory, Science Research Council, WA4 4AD Daresbury, Warrington, UK;(2) Present address: Theoretical Chemistry Department, Oxford University, 1 South Parks Road, OX1 3TG Oxford, England
Abstract:The use of systematic sequences of even-tempered Gaussian primitive functions in electron correlation studies using diagrammatic many-body perturbation theory is examined. The ldquos limitrdquo electronic energy of the Be atom and the lsquosp limitrdquo energy of the Ne atom have been computed as examples. The use of the Hartree extrapolation procedure to obtain empirical upper bounds for the basis set limit is investigated. The empirical lower bound for the basis set limit suggested by Schmidt and Ruedenberg is examined for calculations which include electron correlation.
Keywords:Basis set  Even-tempered basis set  Universal basis set  Correlation energy  Many-body perturbation theory
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