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