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A hybrid scheme for the resolution-of-the-identity approximation in second-order Møller–Plesset linear-r[sub 12] perturbation theory

✍ Scribed by Klopper, Wim


Book ID
120996114
Publisher
American Institute of Physics
Year
2004
Tongue
English
Weight
400 KB
Volume
120
Category
Article
ISSN
0021-9606

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