𝔖 Bobbio Scriptorium
✦   LIBER   ✦

General methods for geometry and wave function optimization

✍ Scribed by Fischer, Thomas H.; Almlof, Jan

Book ID
111927311
Publisher
American Chemical Society
Year
1992
Tongue
English
Weight
889 KB
Volume
96
Category
Article
ISSN
0022-3654

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Geometry optimization in density functio
Geometry optimization in density functional methods
✍ J. Ulises Reveles; Andreas M. KΓΆster πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 198 KB

## Abstract The geometry optimization in delocalized internal coordinates is discussed within the framework of the density functional theory program deMon. A new algorithm for the selection of primitive coordinates according to their contribution to the nonredundant coordinate space is presented. W

Two general methods for inverse optimiza
Two general methods for inverse optimization problems
✍ C. Yang; J. Zhang πŸ“‚ Article πŸ“… 1999 πŸ› Elsevier Science 🌐 English βš– 240 KB

We formulate a group of inverse optimization problems as a uniform LP model and provide two computation methods. One is a column generation method which generates necessary columns for simplex method by solving the original optimization problem. Another is an application of the ellipsoid method whic