Multipole expansions for numerical orbital products |
| |
| Authors: | James D Talman |
| |
| Institution: | Department of Applied Mathematics and Centre for Chemical Physics, University of Western Ontario, London, Ontario, Canada N6A 5B7Department of Applied Mathematics and Centre for Chemical Physics, University of Western Ontario, London, Ontario, Canada N6A 5B7 |
| |
| Abstract: | The product of two numerically defined atomic angular momentum orbitals at different centers is considered. The product can be expanded about a third center on the line segment joining the two centers. A numerical procedure for evaluating the expansion functions is developed. The application of the expansion to the evaluation of four‐center electron–electron repulsion integrals is discussed. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
| |
| Keywords: | orbital translation multicenter integrals numerical orbitals density expansion |
|
|
