The resolution of the identity RI approximation to the HartreeαFock method was implemented within the NWChem suite of ab initio programs for parallel computers. After a description of the method, a detailed account of the implementation is given. We present a sample calculation and compare its perfo
β¦ LIBER β¦
An efficient implementation of the direct-SCF algorithm on parallel computer architectures
β Scribed by Martin Feyereisen; Rick A. Kendall
- Publisher
- Springer
- Year
- 1993
- Tongue
- English
- Weight
- 764 KB
- Volume
- 84
- Category
- Article
- ISSN
- 1432-2234
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