Effect of basis set and of electronic correlation on ab initio calculations on silica rings
β Scribed by J.M. Nedelec; L.L. Hench
- Book ID
- 117144673
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 240 KB
- Volume
- 277
- Category
- Article
- ISSN
- 0022-3093
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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 __Ab initio__ molecularβorbital theory has been used to study the 1,3βsigmatropic hydrogen rearrangements: propene β propene, formic acic β formic acid, and vinyl alcohol β acetaldehyde. Fully optimized structures of stable molecules and transition states have been determined using grad
The geometry of the ground states of the isomers and transition state for the systems HCN \* HNC and BCN + BNC have been investigated using a wide variety of basis sets, both at the self-consistentfield (SCF) level and including correlation at the second-, and third-order MBller-Plesset (MP2 and MP3