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On the acceleration of the convergence of singular operators in Gaussian basis sets

J. Chem. Phys. 122, 184101 (2005); doi:10.1063/1.1888572

Published 6 May 2005

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Krzysztof Pachucki
Institute of Theoretical Physics, Warsaw University, Hoza 69, 00-681 Warsaw, Poland

Wojciech Cencek
Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716

Jacek Komasa
Quantum Chemistry Group, Department of Chemistry, A. Mickiewicz University, Grunwaldzka 6, 60-780 Poznan, Poland
Gaussian type wave functions do not reproduce the interparticle cusps which result in a slow convergence of the expectation values of the operators involved in calculations of the relativistic and QED energy corrections. Methods correcting this deficiency are the main topic discussed in this paper. Benchmark expectation values of the singular operators for several few-electron systems are presented. ©2005 American Institute of Physics
History: Received 28 January 2005; accepted 17 February 2005; published 6 May 2005
Permalink: http://link.aip.org/link/?JCPSA6/122/184101/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.30.Jv
    Relativistic and quantum electrodynamic effects in atoms and molecules
  • YEAR: 2005

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ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (31)
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