Completeness criteria for explicitly correlated Gaussian geminal bases of axial symmetry
✍ Scribed by Bogumił Jeziorski; Robert Bukowski; Krzysztof Szalewicz
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 160 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
The completeness criteria for the basis set of explicitly correlated Gaussian-type geminals adapted to C symmetry are given. Specifically, we show that any pair function of ⌺ q ϱv symmetry can be expanded in terms of products involving two spherical Gaussian orbitals located on the internuclear axis and a Gaussian correlating factor with a positive exponent. Pair functions corresponding to other irreducible representations of C can be ϱv expressed as linear combinations of products of a ⌺ q function and an angular factor depending on the azimuthal angles. The minimal set of the angular factors needed for completeness is given. These factors are relevant also for other explicitly correlated bases.