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Efficient use of Jacobi rotations for orbital optimization and localization

✍ Scribed by Richard C. Raffenetti; Klaus Ruedenberg; Curtis L. Janssen; Henry F. Schaefer

Book ID
105077106
Publisher
Springer
Year
1993
Tongue
English
Weight
926 KB
Volume
86
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

A MCSCF method for ground and excited st
A MCSCF method for ground and excited states based on full optimizations of successive Jacobi rotations
✍ Joseph Ivanic; Klaus Ruedenberg πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 147 KB

## Abstract A new multiconfigurational self‐consistent field (MCSCF) method based on successive optimizations of Jacobi rotation angles is presented. For given one‐ and two‐particle density matrices and an initial set of corresponding integrals, a technique is developed for the determination of a J