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.
Multireference perturbation CI IV. Selection procedure for one-electron properties
ANGELI, Celestino;CIMIRAGLIA, Renzo
2001
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.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in SFERA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
