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.
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Received: 4 August 1998 / Accepted: 21 September 1998 / Published online: 16 November 1998
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Angeli, C., Cimiraglia, R. & Persico, M. Multireference perturbation CI III. Fast evaluation of the one-particle density matrix. Theor Chem Acc 100, 324–328 (1998). https://doi.org/10.1007/s002140050393
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DOI: https://doi.org/10.1007/s002140050393