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Molecular MC SCF calculations by direct minimization

✍ Scribed by Piercarlo Fantucci; Stefano Polezzo

Publisher
Springer
Year
1977
Tongue
English
Weight
198 KB
Volume
44
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

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The efficiency of the use of a diagonal approximation to the hessian matrix coupled with a quasi-Newton updating method in MC SCF calculations is examined. In general, satisfactory convergence is obtained provided the CI expansion corresponds to a full valence shell CL

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