Electric field gradient, generalized Sternheimer shieldings and electric field gradient polarizabilities by multiconfigurational SCF response

The electric field gradient (EFG) at the nuclei, the generalized Sternheimer shielding constants and the EFG electric dipole polarizabilities are computed for eight small molecules employing multiconfigurational self-consistent field wave functions and the corresponding linear and quadratic response functions. The molecules studied are H2, N2, CO, HF, C2H2, HCl, HCN, and HNC, all of which are linear. For the hydrogen molecule, full configuration-interaction results for the properties are also reported. The dependence of the computed quantities on the basis set and the electron-correlation treatment is analyzed.