Computational study of molecular properties with dual basis sets
β Scribed by Chwee, T. S.; Lim, G. S.; Fan, W. Y.; Sullivan, M. B.
- Book ID
- 120620170
- Publisher
- Royal Society of Chemistry
- Year
- 2013
- Tongue
- English
- Weight
- 773 KB
- Volume
- 15
- Category
- Article
- ISSN
- 1463-9076
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## Abstract Following the recent studies of basis sets explicitly dependent on oscillatory external electric field we have investigated the possibility of some further truncation of the soβcalled polarized basis sets without any major deterioration of the computed data for molecular dipole moments,
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