Approximate calculations of Riesz integrals
β Scribed by M. I. Medvedeva; V. I. Polovinkin
- Book ID
- 111500064
- Publisher
- Allerton Press, Inc.
- Year
- 2010
- Tongue
- English
- Weight
- 502 KB
- Volume
- 20
- Category
- Article
- ISSN
- 1055-1344
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π SIMILAR VOLUMES
Three-center approximations to the four-center integrals occurring in ab initio LCAO calculations are investigated. It is shown that significant gains in computer time can be obtained without sacrificing accuracy, if a suitable expansion basis is chosen.
The usefulness of Mulliken nnd Motagn-Kishimoto npproximntions in perrurbntionnl cnlculntions is investigxted. The calculntions are carried out for the hydrogen molecule in its ground and first excited states by n method similar to the Janson-Byors Brown method.
We use the resolution of the identity (RI ) as a convenient way to replace the use of four-index two-electron integrals with linear combinations of three-index integrals. The method is broadly applicable to a wide range of problems in quantum chemistry. We demonstrate the effectiveness of RI for the