Abstract
A method for the determination of large polarized GTO/CGTO basis sets for the calculation of molecular properties is presented and illustrated by very accurate SCF and CAS SCF calculations of the dipole and quadrupole moments of the LiH molecule. Without any optimization of orbital exponents the GTO/CGTO HF SCF results are nearly the same as those recently obtained by the numerical integration of HF equations. The CAS SCF results, after rovibrational averaging, are in an excellent agreement with the available experimental data.
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