Calculations of magnetic susceptibility of some molecules by the variational method using ab initio wave functions

Abstract

Calculations of magnetic susceptibility were carried out for H2O, CH4 NH3, PH3 and H2S using the variational method with non-empiric wave functions. It was established that the results are weakly sensitive to the basis set. It was shown that the results are comparable with the more precise results obtained by the coupled Hartree-Fock (CHF) method and agree well with experimental data. It should be noted that requirements to gauge invariance are considerably lower than in the CHF method. © 1991.