A computational study of Kratzer oscillator basis sets
β Scribed by Secrest, Don
- Book ID
- 124048999
- Publisher
- American Chemical Society
- Year
- 1991
- Tongue
- English
- Weight
- 528 KB
- Volume
- 95
- Category
- Article
- ISSN
- 0022-3654
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract LΓΆwdin has formulated a useful criterion for testing the completeness of an expansion basis set. From this criterion one may obtain an __incompleteness coefficient__ for a truncated (finite) basis set. We have investigated the significance of this incompleteness coefficient for some of
this study, an evaluation has been made of the performance of the minimal STO-3G and the extended 4-3 iG basis sets, and of the effect of the rigid monomer r&riction in the calculation of the relative proton affinities of the bases H2C0, CH&HO, and HCOOH. The best agreement between the computed and