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Iterative introduction of integral approximations with error bounds in SCF calculations

✍ Scribed by J. A. Jafri; J. L. Whitten

Publisher: John Wiley and Sons
Year: 1976
Tongue: English
Weight: 352 KB
Volume: 10
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560100302

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✦ Synopsis

Abstract

Another possible application of a previously reported approximation theory for electron repulsion integrals using rigorous error bounds is considered by incorporating the electron density matrix in the approximation scheme. Error bounds are set on the contribution of a given integral to the total energy for a given molecular wave‐function; the wave‐function is then refined cyclically and additional integrals are computed exactly if necessary until convergence is achieved.

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