Ab initio calculations, using a small Gaussian basis set, of the electronic structure of the sulphate ion
β Scribed by I. H. Hillier; V. R. Saunders
- Publisher
- John Wiley and Sons
- Year
- 1970
- Tongue
- English
- Weight
- 568 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio calculations on the SCF, MP2, CI( SD) and CPF level are presented for disiloxane. The convergence of the results is studied for a series of basis sets of increasing quality. Large basis sets including f functions are necessary to obtain reliable results for the structure and the barrier to
## Abstract Basisβset balance parameters, defined in terms of various projections of an abstract force vector in the space spanned by the logarithms of orbital exponents, are evaluated for a sample of 100 Gaussian basis sets. These basis sets are taken from a random Gaussian distribution of bases,
## Abstract __Ab initio__ SCFβLCAOβMO calculations have been performed for TCNQ and its positive and negative ions in various electronic states. A basis set consisting of 412 primitive Gaussian type orbitals contracted to 180 was used in the investigation. The electron density distribution in TCNQ