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The Hylleraas-CI method in molecular calculations. III. Implementation and numerical verification of a three-electron many-center theory

✍ Scribed by D. Frye; A. Preiskorn; E. Clementi

Publisher: John Wiley and Sons
Year: 1991
Tongue: English
Weight: 506 KB
Volume: 12
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540120505

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✦ Synopsis

The general theory of three-electron Hylleraas-Configuration-Interaction method using linear correlation factors of the form r, has been implemented for molecular systems using Cartesian Gaussians as basis sets. A brief review of the theory and the form of the three-electron integrals is presented. Additionally, a table of numerical values of some selected three-electron integrals is given. Results from test calculations on H3 using the full form of the theory are presented for some simple basis sets. A discussion of the computational problems that need to be overcome before this approach is competitive with traditional methods is included.

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