Perturbed Hartree–Fock calculations: Electric and magnetic properties of water in static fields

Coupled Hartree–Fock perturbation theory has been applied to obtain accurate predictions of electric and magnetic properties of the water molecule employing a large basis set expansion consisting of contracted Gaussian functions. Particular emphasis is laid on electric dipole polarizability, shielding factors, magnetic susceptibilities, and magnetic shielding constants of oxygen and hydrogen atoms. The gauge dependence of computed magnetic properties is analyzed in a number of ways. Uncoupling of the Hartree–Fock perturbed equations is also discussed. The near Hartree–Fock wavefunction obtained here permits excellent theoretical determinations of the quantities under consideration and a gratifying agreement with experiment.