Multireference perturbation CI III. Fast evaluation of the one-particle density matrix |
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| Authors: | Celestino Angeli Renzo Cimiraglia Maurizio Persico |
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| Institution: | (1) Dipartimento di Chimica, Università di Ferrara, Via Borsari 46, I-44100 Ferrara, Italy, IT;(2) Dipartimento di Chimica e Chim. Ind., Università di Pisa, Via Risorgimento 35, I-56126 Pisa, Italy, IT |
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| Abstract: | Within the frame of multireference perturbation configuration interaction we have developed a fast algorithm, based on diagrammatic
techniques, for the calculation of the first-order correction to the one-particle density matrix. As an example of an application
we have chosen the evaluation of the dipole moment of the CO molecule, where utilization of the first-order density is shown
to corroborate the variational calculation.
Received: 4 August 1998 / Accepted: 21 September 1998 / Published online: 16 November 1998 |
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| Keywords: | : Multireference configuration interaction Perturbation configuration interaction |
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