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Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions

✍ Scribed by Galina Chaban; Michael W. Schmidt; Mark S. Gordon


Book ID
105887016
Publisher
Springer
Year
1997
Tongue
English
Weight
411 KB
Volume
97
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


Acceleration of convergence in iterative
✍ Tatsuji Sano; Yasumasa J. I'Haya πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 451 KB

Some iterative methods for solving large-scale Newton-Raphson equations in level-shifted second-order SCF calculations are tested using numerical examples for energy-localized orbitals minimizing the negative of the self-repulsion energy. In these algorithms convergence is remarkably slow by nature.