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Theoretical Chemistry Accounts

, Volume 105, Issue 6, pp 401–407 | Cite as

Symmetry-adapted integrals over many-electron basis functions and operators

  • P. Dahle
  • P. R. Taylor
Regular article

Abstract.

We consider integrals over symmetry-adapted basis functions that involve the coordinates of more than one electron. We focus on basis functions that can be written as products of one-electron functions and (say) a two-electron function. We show first that the two-electron parts of the basis functions can be absorbed into the operator, resulting in an integral over only one-electron basis functions, but a more complicated many-electron operator. We then prove a general formula for expressing such integrals in terms of symmetry-distinct integrals only.

Keywords

Basis Function General Formula 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2001

Authors and Affiliations

  • P. Dahle
    • 1
  • P. R. Taylor
    • 1
  1. 1. San Diego Supercomputer Center, and Departments of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA 92093, USA e-mail: taylor@SDSC.EDUUS

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