ADAPTED GAUSSIAN-BASIS SETS FOR ATOMS CS TO LR BASED ON THE GENERATOR-COORDINATE HARTREE-FOCK METHOD

We have applied a discretized version of the generator coordinate Hart ree-Fock method to generate adapted Gaussian basis sets for atoms Cs ( Z = 55) to Lr (Z = 103). Our Hartree-Fock total energy results, for al l atoms studied, are better than the corresponding Hartree-Fock energy results attained with previous Gaussian basis sets. For the atoms Cs to Lr we have obtained an energy value within the accuracy of 10(-4) t o 10(-3) hartree when compared with the corresponding numerical Hartre e-Fock total energy results. (C) 1998 John Wiley & Sons, Inc.