Electric field dependence of magnetic properties: Multiconfigurational self-consistent field calculations of hypermagnetizabilities and nuclear shielding polarizabilities of N2, C2H2, HCN, and H2O

Abstract

Multiconfigurational self-consistent field (MCSCF) response is used to study the electric field dependence of magnetizabilities and nuclear shielding constants for N2, C2H2, HCN, and H2O. London perturbation-dependent atomic orbitals are used to ensure gauge origin independence. The computed magnetizabilities and shielding derivatives show a strong electron correlation dependence. The N2 results confirm the conclusions of previous ab initio studies. For the other molecules, this is the first study of the above magnetic properties beyond the SCF approximation.