𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A survey of optimization procedures for stable structures and transition states

✍ Scribed by John D. Head; Brain Weiner; Michael C. Zerner

Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
453 KB
Volume
33
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

IMOMM: A new integrated ab initio + mole
IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states
✍ Feliu Maseras; Keiji Morokuma πŸ“‚ Article πŸ“… 1995 πŸ› John Wiley and Sons 🌐 English βš– 848 KB

## Abstract A new computational scheme integrating __ab initio__ and molecular mechanics descriptions in different parts of the same molecule is presented. In contrast with previous approaches, this method is especially designed to allow the introduction of molecular mechanics corrections in full g