Multireference perturbation CI IV. Selection procedure for one-electron properties |
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| Authors: | Celestino Angeli Renzo Cimiraglia |
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| Affiliation: | (1) Dipartimento di Chimica, Università di Ferrara, Via Borsari 46, 44100 Ferrara, Italy, IT |
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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. Received: 20 August 2000 / Accepted: 2 October 2000 / Published online: 21 December 2000 |
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| Keywords: | : Multireference CI Perturbation CI CIPSI One-electron properties |
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