A systematic preparation of new contracted Gaussian-type orbital sets. IV. The effect of additional 3s functions introduced by the use of the six-membered 3dGTOs
✍ Scribed by Hiroshi Tatewaki; Yoshiko Sakai; Sigeru Huzinaga
- Publisher
- John Wiley and Sons
- Year
- 1981
- Tongue
- English
- Weight
- 292 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
The Gaussian‐type basis sets for molecular calculations are usually prepared by an atomic SCF program in which spherical coordinates are used. On the other hand, many molecular SCF and CI programs are written by using the Cartesian coordinates and as a result six‐membered d‐type functions (x^2^, y^2^, z^2^, xy, yz, zx)e^−γ__r__2^ are often used. They contain one additional 3__s__ function which does not exist in the atomic calculation. Therefore, we shall have an incorrect, deeper molecular binding energy, unless we readjust the atomic total energy by adding the 3__s__ orbital to the original basis set. Some examples are shown in the case of Cu~2~ molecule, where we have found that the correction is quite appreciable, which was overlooked in previous work.