Comparison of configuration-interaction methods for F2
β Scribed by Frank E. Harris; H. H. Michels
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 388 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
The recently proposed stochastic diagonalization method is applied to the ab initio quantum chemistry configuration interaction problem. In this context it can be viewed as a multi-reference CI method with dynamic selection of important configurations. The method is compared with other methods and t
## Abstract Several modifications to the Davidson algorithm are systematically explored to establish their performance for an assortment of configuration interaction (CI) computations. The combination of a generalized Davidson method, a periodic twoβvector subspace collapse, and a blocked Davidson