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Parallel implementation of electronic structure energy, gradient, and Hessian calculations

✍ Scribed by Lotrich, V.; Flocke, N.; Ponton, M.; Yau, A. D.; Perera, A.; Deumens, E.; Bartlett, R. J.

Book ID: 121848506
Publisher: American Institute of Physics
Year: 2008
Tongue: English
Weight: 977 KB
Volume: 128
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.2920482

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## Abstract For the new parallel implementation of electronic structure methods in ACES III (Lotrich et al., in preparation) the present state‐of‐the‐art algorithms for the evaluation of electronic integrals and their generalized derivatives were implemented in new object oriented codes with attent