Homeier, H. H. H. 
(1998)
On Convergence Acceleration of Multipolar and Orthogonal Expansions.
In: 4th Electronic Computational Chemistry Conference, 1998, Internet.
| License: Creative Commons Attribution Non-commercial No Derivatives 3.0 PDF - Accepted Version Download (304kB) | |
| License: Creative Commons Attribution Non-commercial No Derivatives 3.0 PDF - Accepted Version Technical Report TC-QM-97-5, Institut für Physikalische und Theoretische Chemie, Universität Regensburg Download (310kB) |
Other URL: http://www.ijc.com/articles/1998v1/28/ (out of service)
Abstract
Multipolar expansions arise in many branches of the computational sciences. They are an example of orthogonal expansions. We present methods for the convergence acceleration of such expansions. As an example, the computation of the electrostatic potential and its multipolar expansion is treated for the case of a two-center charge density of exponential-type orbitals. This potential may ...
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| Item type: | Conference or workshop item (Paper) | ||||
|---|---|---|---|---|---|
| Date: | 1998 | ||||
| Additional Information (public): | Proceedings of the 4th Electronic Computational Chemistry Conference | ||||
| Institutions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry | ||||
| Interdisciplinary Subject Network: | Not selected | ||||
| Identification Number: |
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| Keywords: | Multipoles, electrostatic potential, spherical harmonics, molecular integrals, extrapolation | ||||
| Dewey Decimal Classification: | 500 Science > 500 Natural sciences & mathematics 500 Science > 510 Mathematics 500 Science > 530 Physics 500 Science > 540 Chemistry & allied sciences | ||||
| Status: | Published | ||||
| Refereed: | Yes, this version has been refereed | ||||
| Created at the University of Regensburg: | Yes | ||||
| Item ID: | 19809 |
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