Can STO basis sets do a good job in evaluating molecular electromagnetic properties? I. First hyperpolarizability of H2O, CH4, and NH3 according to the TDHF theory

The performance of STO basis sets for the ab initio estimation of the nonlinear electromagnetic response properties of molecules, in terms of a time-dependent Hartree-Fock procedure, is investigated. Applications to the case of the first dynamic hyperpolarizability of three simple polyatomics (H2O, CH4, NH3) adopting several extended basis sets are reported and discussed. Independent estimates for the observables investigated obtained by the same approach in terms of Gaussian basis sets are confronted with our findings in the search for recipes of possible utility.