MCSCF calculations of hypermagnetizabilities and nuclear shielding polarizabilities of CO and CH4

The electric hypermagnetizabilities and nuclear shielding polarizabilities of the CO and CH4 molecules are computed using multiconfigurational linear response theory and a finite field method, in a mixed analytical-numerical approach. Extended sets of magnetic field dependent basis functions are employed. The use of the natural connection ensures good accuracy of the magnetic properties after numerical differentiation. The CO data are compared with other correlated literature results, and for CH4 the first correlated ab initio estimates of both properties are presented.