𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculation of NMR chemical shifts. 7. Gauge-invariant INDO method

✍ Scribed by H Fukui; K Miura; A Hirai


Publisher
Elsevier Science
Year
1986
Weight
440 KB
Volume
67
Category
Article
ISSN
0022-2364

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Calculation of NMR chemical shifts at se
✍ JΓΌrgen Gauss πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 518 KB

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,

Methods for parallel computation of SCF
✍ Wolinski, Krzysztof; Haacke, Robert; Hinton, James F.; Pulay, Peter πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 165 KB

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