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MO and VB wave functions for He2

✍ Scribed by Li, Wai-Kee


Book ID
120567610
Publisher
American Chemical Society
Year
1990
Tongue
English
Weight
785 KB
Volume
67
Category
Article
ISSN
0021-9584

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Fully variational optimization of modern
✍ David L. Cooper; Thorstein Thorsteinsson; Joseph Gerratt πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 223 KB

We outline the CASVB strategy, which may be used either to generate very compact modern valence bond representations of CASSCF wave functions or to optimize general types of modern VB wave function. A simple algorithm is presented for the elimination of redundant or constrained parameters from the a