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Phys. Rev. A 70, 022513 (2004) [4 pages]

Three-electron integral in a Gaussian basis set with linear terms

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

Jacek Komasa
Quantum Chemistry Group, Faculty of Chemistry, A. Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland

Received 26 April 2004; published 27 August 2004

Explicitly correlated Gaussian functions allow an accurate determination of wave functions and energies of a few electron atoms. A recently introduced variant of these functions involving terms linear in the interparticle distances exhibits a faster convergence and correct behavior at coalescence points as shown in pilot calculations for the helium atom. The extension of this method to atoms with more than two electrons requires dealing with a different type of three-electron integral. In this work, we study in detail a generating three-electron integral ∫exp(−∑i,j=13 aijri·rj)∕(r1r2r3)dr1dr2dr3, present a compact analytical form, and analyze its numerical evaluation.

© 2004 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevA.70.022513
DOI:
10.1103/PhysRevA.70.022513
PACS:
31.25.Eb, 31.15.Pf, 02.30.Fn

*Electronic address: krp@fuw.edu.pl

Electronic address: komasa@man.poznan.pl