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Approaching the Hartree–Fock limit by perturbative methods

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Date

2009-06-15

Authors

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

Journal Title

Journal ISSN

Volume Title

Publisher

American Institute of Physics (AIP)

Abstract

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.

Description

Keywords

Keywords: Hartree-fock; Hartree-Fock calculations; Hartree-Fock energies; Numerical applications; Perturbative method; Quadratic errors; Molecular physics; Surface structure

Citation

URI

http://hdl.handle.net/1885/16805

Collections

ANU Research Publications

Source

The Journal of Chemical Physics

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1063/1.3152864

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