ELECTRIC-FIELD-VARIANT ORBITALS - EFV GTO BASIS SET FOR QUADRUPOLE POLARIZABILITY CALCULATIONS

The concept of electric-field-variant (EFV) gaussian-type bases is extended to an external field-gradient perturbation. The corresponding EFV GTO set si obtained from the original GTO's by the appropriate perturbation-dependent modification of orbital exponents. The efficiency of this basis set is illustrated by the calculation of the quadrupole polarizabilities of H, He and Be. The results are nearly as accurate as the best CHF data. The possibility of molecular calculations using field-gradient dependent EFV GTO bases is also discussed. © 1979.