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Self-consistency corrections in effective-interaction calculations

✍ Scribed by Yair Starkand; Michael W. Kirson

Book ID
107977127
Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
948 KB
Volume
261
Category
Article
ISSN
0375-9474

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πŸ“œ SIMILAR VOLUMES

Size-consistency corrections for configu
Size-consistency corrections for configuration interaction calculations
✍ L. Meissner πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 542 KB

A new formula for estimating the size-consistency error in double-excitation CI calculations is suggested. A generalization to the case of multi-reference CID calculations is also proposed. Both corrections are tested on H20, BeH2 and the model H8 for which full-C1 comparisons are available.

Novel method of self-interaction correct
Novel method of self-interaction corrections in density functional calculations
✍ Urban Lundin; Olle Eriksson πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 160 KB πŸ‘ 2 views

It is demonstrated that the commonly applied self-interaction correction (SIC) used in density functional theory does not remove all self-interaction. We present as an alternative a novel method that, by construction, is totally free from self-interaction. The method has the correct asymptotic 1/r d