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

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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.

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Authors and Affiliations

  1. Dipartimento di Chimica, Università di Ferrara, Via Borsari 46, 44100 Ferrara, Italy, , , , , , IT

    Celestino Angeli & Renzo Cimiraglia

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  1. Celestino Angeli
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  2. Renzo Cimiraglia
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Received: 20 August 2000 / Accepted: 2 October 2000 / Published online: 21 December 2000

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Angeli, C., Cimiraglia, R. Multireference perturbation CI IV. Selection procedure for one-electron properties. Theor Chem Acc 105, 259–264 (2001). https://doi.org/10.1007/s002140000212

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  • DOI: https://doi.org/10.1007/s002140000212

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