Abstract

A comparative study of the applicability of the CAS SCF and different fourth-order MBPT methods for the calculation of molecular electric properties is performed. The accuracy of the CAS SCF results for the dipole moment and dipole polarizability tensor of the FH molecule is governed and limited by the size of the active orbital subspace, while the complete fourth-order MBPT results seem to suffer from the truncation of the correlation perturbation series. Relatively large fourth-order correlation corrections to the calculated properties, arising from single and triple substitutions, have been found and indicate the importance of a careful treatment of all substitutions contributing in the given order of the MBPT expansion.

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