Slater-type Basis Functions Research Articles

Accurate Analytical Self-Consistent-Field Functions for Atoms. VII. Several Excited States of Cu andCu+

Self-consistent-field calculations have been performed by the Hartree-Fock-Roothaan method for a number of excited states of Cu and ${\mathrm{Cu}}^{+}$. A large number of carefully chosen and optimized Slater-type basis functions are used in order to assure a good fit to the true self-consistent-field function.

Gaussian-Type Functions for Polyatomic Systems. I

In view of rapid progress of computer capability, it is very desirable to have a reliable assessment of the usefulness of Gaussian-type orbitals as basis functions for large-scale molecular calculations. In the present paper several attempts are made to answer this question mainly at the level of atomic Hartree—Fock calculations. The necessary number of terms of Gaussian-type basis functions in the analytical Hartree—Fock expansion calculation is apparently more than twice as much as the number of terms needed in the expansion with Slater-type basis functions. However, this fact does not necessarily suggest a definite choice of Slater-type orbitals. Discussions pertinent to this point are presented in the latter part of the present paper.