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Ab initio calculations on large molecules: The multiplicative integral approximation

✍ Scribed by C. Van Alsenoy

Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
553 KB
Volume
9
Category
Article
ISSN
0192-8651

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✦ Synopsis

In the multiplicative integral approximation (MIA), two-electron integrals are evaluated using an expansion of a product of two Gaussians in terms of auxiliary functions. An estimator of the error introduced by the approximation is incorporated in the self-consistent field (SCF) calculations and the integrals for which the error estimate is larger than a preset value are systematically corrected. In this way the results of a MIA-assisted calculation have the same accuracy as a conventional calculation. The full exploitation of the expansion technique while constructing the Fock-matrix allows important time savings. Results are presented for a number of test cases.

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