𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculation of molecular energies by atom-bond electronegativity equalization method

✍ Scribed by Chang-Sheng Wang; Li Shen-Min; Zhong-Zhi Yang

Book ID
114143544
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
736 KB
Volume
430
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Optimized and parallelized implementatio
Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method
✍ R. SvobodovΓ‘ VaΕ™ekovΓ‘; J. Koča πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 258 KB

## Abstract The most common way to calculate charge distribution in a molecule is __ab initio__ quantum mechanics (QM). Some faster alternatives to QM have also been developed, the so‐called β€œequalization methods” EEM and ABEEM, which are based on DFT. We have implemented and optimized the EEM and