Analytical evaluations of exponentially correlated unlinked one-center, three- and four-electron integrals

Cong Wang, Peng Mei, Yusaku Kurokawa, Hiroyuki Nakashima, and Hiroshi Nakatsuji
Phys. Rev. A 85, 042512 – Published 16 April 2012

Abstract

We discuss an extension of the Hylleraas configuration-interaction method by incorporation of an exponentially correlated term. The necessary unlinked one-center, three- and four-electron integrals are derived in a closed form. No three- or four-electron auxiliary integrals appear in the final expressions. The evaluation scheme is an extension of the recent development of Ruiz [J. Math. Chem. 46, 1322 (2009)]. The prescription of combining diverged integrals to retrieve a finite value is avoided in the present approach.

  • Received 20 December 2011

DOI:https://doi.org/10.1103/PhysRevA.85.042512

©2012 American Physical Society

Authors & Affiliations

Cong Wang1, Peng Mei2, Yusaku Kurokawa1, Hiroyuki Nakashima1, and Hiroshi Nakatsuji1,*

  • 1Quantum Chemistry Research Institute, JST, CREST Kyodai Katsura Venture Plaza, North Building 106 1-36 Gory-Sahara, Nishikyo-ku, Kyoto, 615-8245 Japan
  • 2Department of Mathematics and Statistics, P.O. Box 68, FI-00014, University of Helsinki, Finland

  • *h.nakatsuji@qcri.or.jp

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Issue

Vol. 85, Iss. 4 — April 2012

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