The SHARK integral generation and digestion system
In this paper, the SHARK integral generation and digestion engine is described. In essence, SHARK is based on a reformulation of the popular McMurchie/Davidson approach to molecular integrals. This reformulation leads to an efficient algorithm that is driven by BLAS level 3 operations. The algorithm...
| Published in: | Journal of Computational Chemistry |
|---|---|
| Main Author: | |
| Format: | Article in Journal/Newspaper |
| Language: | English |
| Published: |
2023
|
| Subjects: | |
| Online Access: | http://hdl.handle.net/21.11116/0000-000B-5766-1 |