Analytic Methods Using Computer Algebra with Slater-Type Orbitals for Problems in AB Initio Quantum Chemistry and Molecular Physics
Abstract
Our chief concern is the production of a STO (Slater-type orbital) integral package with application to diatomic and polyatomic molecules and ions by use of the Columbus Codes. Comparisons are to be made with GTO (Gaussian-type orbital) codes. We feel confident that the superiority of STOs over GTOs will be most pronounced for excited states and multiple moments using inverse powers of the radial distance. Our judicious use of integer arithmetic and expansions in Taylor series should bring success to the elusive goal. The outline of this new strategy is presented in a recent paper: Analytical Evaluation of Multicenter Molecular Integrals Over Slater-Type Orbitals Using Expanded Lowdin Alpha Functions'. Work on electron scattering continues to move at a rapid pace. The finite difference method has gained international recognition with Dr. Weatherford's presentation of his results at a conference in Italy and the presentation at the ICPEAC meeting in London by his collaborator, Dr. Temkin. Naturally, we hope to combine this method with STOs.
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 01, 1988
- Accession Number
- ADA205254
Entities
People
- C. A. Weatherford
- H. W. Jones
Organizations
- Florida A&M University