| Abstract: | Configuration interaction (CI) calculations are carried out for the ground state of lithium using a thoroughly optimized basis set of s-type Slater functions. They establish that the radial limit of the nonrelativistic energy of the ground 2S state of lithium is no higher than −7.448666443Eh. Thus, radial correlation accounts for 35.2% of the total correlation energy. The radial CI wave function predicts a significantly more accurate Fermi contact parameter than the Hartree-Fock wave function. However, the imbalanced treatment of electron correlation in the radial CI wave function leads to an excessively diffuse electron density that is worse than that of the Hartree-Fock wave function. © 1997 John Wiley & Sons, Inc. |
