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On Convergence Acceleration of Multipolar and Orthogonal Expansions

Homeier, H. H. H. (1998) On Convergence Acceleration of Multipolar and Orthogonal Expansions. In: 4th Electronic Computational Chemistry Conference, 1998, Internet.

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Technical Report TC-QM-97-5, Institut für Physikalische und Theoretische Chemie, Universität Regensburg
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Date of publication of this fulltext: 22 Feb 2011 09:24

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:
ValueType
TC-QM-97-5Other
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
Owner only: item control page

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