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Theoretical Chemistry Accounts

, Volume 105, Issue 3, pp 259–264 | Cite as

Multireference perturbation CI IV. Selection procedure for one-electron properties

  • Celestino Angeli
  • Renzo Cimiraglia
Regular article

Abstract.

We present in this paper a modification of the selection procedure, within the CIPSI algorithm, specifically intended for the calculation of one-electron properties. In this new procedure the determinants are selected following their contribution to a certain one-electron property. As test cases we report the calculation of the electric dipole of carbon monoxide and of the hyperfine coupling constants of the CH3 radical.

Key words: Multireference CI Perturbation CI CIPSI One-electron properties 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2000

Authors and Affiliations

  • Celestino Angeli
    • 1
  • Renzo Cimiraglia
    • 1
  1. 1.Dipartimento di Chimica, Università di Ferrara, Via Borsari 46, 44100 Ferrara, ItalyIT

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