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A modified perturbation theory: Iterative partitioning of the hamiltonian

✍ Scribed by G. Bulk; R.J. Jelitto


Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
462 KB
Volume
133
Category
Article
ISSN
0375-9601

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## Abstract For orbital optimization within the MC SCF theory a modification of the OEH method is proposed with the direction of descent determined according to the Fletcher–Reeves gradient method. The combined method developed on this basis ensures the convergence of the iterative process when the