Analytical Methods using Slater-type Orbitals in Quantum Chemistry

摘要

It has been our objective and that of several other groups to use Slater-typeorbitals, STOs, characterized by exp(-R) in problems of ab initio quantum chemistry rather than the currently used Gaussian-type orbitals, GTOs, characterized by exp(-R(sup) 2). We believe that STOs will give more accurate results because they can fulfill a cusp condition and have correct asymptotic behavior. This was proven by us in the case of H2(+). But the real test would be for molecules with two or more atoms and electrons.