Using the locality of the small-component density in molecular Dirac-Hartree-Fock calculations

G.T. de Jong; L. Visscher

doi:10.1007/s00214-002-0335-0

Using the locality of the small-component density in molecular Dirac-Hartree-Fock calculations

G.T. de Jong, L. Visscher

Theoretical Chemistry

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

A novel scheme to improve the computational efficiency of the Dirac-Hartree-Fock method was implemented and tested in different model systems. The method uses a one-center approximation to remove all multicenter electron-repulsion integrals over the small-component basis. In all cases we found the associated errors to be below chemical accuracy, which makes the method suitable for routine application to molecules that contain heavy elements. © Springer-Verlag 2002.

Original language	English
Pages (from-to)	304-308
Journal	Theoretical Chemistry Accounts
Volume	107
Issue number	5
DOIs	https://doi.org/10.1007/s00214-002-0335-0
Publication status	Published - 2002

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title = "Using the locality of the small-component density in molecular Dirac-Hartree-Fock calculations",

abstract = "A novel scheme to improve the computational efficiency of the Dirac-Hartree-Fock method was implemented and tested in different model systems. The method uses a one-center approximation to remove all multicenter electron-repulsion integrals over the small-component basis. In all cases we found the associated errors to be below chemical accuracy, which makes the method suitable for routine application to molecules that contain heavy elements. {\textcopyright} Springer-Verlag 2002.",

author = "{de Jong}, G.T. and L. Visscher",

year = "2002",

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T1 - Using the locality of the small-component density in molecular Dirac-Hartree-Fock calculations

AU - de Jong, G.T.

AU - Visscher, L.

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AB - A novel scheme to improve the computational efficiency of the Dirac-Hartree-Fock method was implemented and tested in different model systems. The method uses a one-center approximation to remove all multicenter electron-repulsion integrals over the small-component basis. In all cases we found the associated errors to be below chemical accuracy, which makes the method suitable for routine application to molecules that contain heavy elements. © Springer-Verlag 2002.

U2 - 10.1007/s00214-002-0335-0

DO - 10.1007/s00214-002-0335-0

M3 - Article

SN - 1432-881X

VL - 107

SP - 304

EP - 308

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 5

ER -

Using the locality of the small-component density in molecular Dirac-Hartree-Fock calculations

Abstract

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