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Approaching the Hartree–Fock limit by perturbative methods

Deng, Jia; Gilbert, Andrew T. B.; Gill, Peter M. W.

Description

We describe perturbative methods for improving finite-basis Hartree-Fock calculations toward the complete-basis limit. The best method appears to offer quadratic error reduction and preliminary numerical applications demonstrate that remarkably accurate Hartree-Fock energies can be obtained.

CollectionsANU Research Publications
Date published: 2009-06-15
Type: Journal article
URI: http://hdl.handle.net/1885/16805
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3152864

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