Skip to main content
SpringerLink
Log in

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

  • Regular article
  • Published:
Theoretical Chemistry Accounts Aims and scope Submit manuscript

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.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

Author information

Authors and Affiliations

  1. Department of Theoretical Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands, , , , , , NL

    Lucas Visscher

Authors
  1. G. Theodoor de Jong
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Lucas Visscher
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Received: 21 December 2001 / Accepted: 11 February 2002 / Published online: 3 May 2002

Rights and permissions

Reprints and permissions

About this article

Cite this article

de Jong, G., Visscher, L. Using the locality of the small-component density in molecular Dirac–Hartree-Fock calculations. Theor Chem Acc 107, 304–308 (2002). https://doi.org/10.1007/s00214-002-0335-0

Download citation

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00214-002-0335-0

Search

Navigation