Properties of the stationary points on the potential energy surface of the ClHCl and HClz systems have been calculated by several ab initio methods using large basis sets with extensive treatment of electron correlation. The most accurate results are consistent with experimental barrier estimates fo
Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems
β Scribed by Bush, I. J.; Tomic, S.; Searle, B. G.; Mallia, G.; Bailey, C. L.; Montanari, B.; Bernasconi, L.; Carr, J. M.; Harrison, N. M.
- Book ID
- 115472288
- Publisher
- The Royal Society
- Year
- 2011
- Tongue
- English
- Weight
- 422 KB
- Volume
- 467
- Category
- Article
- ISSN
- 0962-8444
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## Abstract The finite field approach has been implemented in the periodic __ab initio__ CRYSTAL program and been used for calculating the dielectric constants of crystalline LiF and MgO (FCC structure) and BeO (wurtzite structure). To maintain the periodicity along the applied field direction, a β
A set of procedures for rapid calculation of quantum molecular similarities from a& initio wave functions is discussed. In all cases a density fitting is carried out to eliminate the need of calculating costly four-centered integrals. It is proved that this methodology can be applied to large system