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First-Order and Second-Order Conditions for Error Bounds

✍ Scribed by Wu, Zili; Ye, Jane J.

Book ID: 118205086
Publisher: Society for Industrial and Applied Mathematics
Year: 2004
Tongue: English
Weight: 263 KB
Volume: 14
Category: Article
ISSN: 1052-6234
DOI: 10.1137/s1052623402412982

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## Abstract We consider the calculation of first‐order and second‐order atomic and molecular properties from approximate ground‐state wave‐functions by using variational procedures for solving the first‐ and second‐order perturbation equations. We evaluate the errors in the final results due to the