Calculation of NMR chemical shifts. 7. Gauge-invariant INDO method
β Scribed by H Fukui; K Miura; A Hirai
- Publisher
- Elsevier Science
- Year
- 1986
- Weight
- 440 KB
- Volume
- 67
- Category
- Article
- ISSN
- 0022-2364
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π SIMILAR VOLUMES
Formulas for calculating NMR chemical shifts at second-order many-body perturbation theory using the gauge-including atomic orbital method are presented and their implementation is discussed. The method is applied to study correlation effects on calculated ~70 chemical shifts,
We implemented our gauge-including atomic orbital GIAO NMR chemical shielding program on a workstation cluster, using the parallel Ε½ . virtual machine PVM message-passing system. On a modest number of nodes, we achieved close to linear speedup. This program is characterized by several novel features