Large-scale ab initio calculations based on three levels of parallelization
✍ Scribed by François Bottin; Stéphane Leroux; Andrew Knyazev; Gilles Zérah
- Book ID
- 116374906
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 183 KB
- Volume
- 42
- Category
- Article
- ISSN
- 0927-0256
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📜 SIMILAR VOLUMES
Various spectroscopic constants of CNCN have been calculated by means of the single, double and perturbative triple excitation coupled cluster (CCSD (T) ) method. Throughout, good agreement with experiment is obtained and many predictions for isotopic species are made. The recommended equilibrium ge
## Abstract Many systems of great importance in material science, chemistry, solid‐state physics, and biophysics require forces generated from an electronic structure calculation, as opposed to an empirically derived force law to describe their properties adequately. The use of such forces as input
## Ckuhtions \\irh LI Ixge basis set including nuny poLmzat~on functions .UC reported for SF,. The feasibility of such aIcuIations is discussed. By adding Koopmans' corrections IS calculated previously to the more accurate b&es of the orbital energies obtained here the sssigmmznt problem of the ra