A full configuration interaction algorithm on the CRAY T3D massively parallel computer has been implemented. The algorithm shows good scaling behaviour as a function of the number of processors. As an application, we studied a problem that has attracted the attention of several authors in the past,
The full-CI energy of the NH3 molecule in a DZP basis set
✍ Scribed by Àngels Povill; Jaime Rubio; Rosa Caballol; Jean Paul Malrieu
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 345 KB
- Volume
- 218
- Category
- Article
- ISSN
- 0009-2614
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