𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Using automatic differentiation to compute derivatives for a quantum-chemical computer program

✍ Scribed by Rainer Steiger; Christian H. Bischof; Bruno Lang; Walter Thiel


Book ID
108137364
Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
235 KB
Volume
21
Category
Article
ISSN
0167-739X

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A computer program for the automatic est
✍ Renate BΓΌrgin Schaller; ErnΓΆ Pretsch πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 612 KB

A computer program has been developed for predicting 'H NMR chemical shifts. It automatically finds the various substructures of a given molecule for which additivity rules are available. Several strategies have been used to widen the range of applicability. With ,200 test compounds, over 90% of the