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An algorithm for exact evaluation of multivariate functions and their derivatives to any order

✍ Scribed by Anthony S. Wexler


Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
394 KB
Volume
6
Category
Article
ISSN
0167-9473

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An improved algorithm for analytical gra
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## Abstract We present a new algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order MΓΈller‐Plesset perturbation theory (RI‐MP2) and thoroughly assess its computational performance and chemical accuracy. This algorithm addresses the potential I/O bottlenecks associat