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Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method

โœ Scribed by Fletcher, Graham D.; Fedorov, Dmitri G.; Pruitt, Spencer R.; Windus, Theresa L.; Gordon, Mark S.


Book ID
126125659
Publisher
American Chemical Society
Year
2011
Tongue
English
Weight
339 KB
Volume
8
Category
Article
ISSN
1549-9618

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โœ David E. Bernholdt; Robert J. Harrison ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 630 KB

The approximate 'resolution of the identity' second-order many-body perturbation theory method (RI-MP2) recently introduced by Feyereisen, Fitzgerald and Komornicki utilizes a combination of two-and three-center integrals to approximate the usual four-center two-electron repulsion integrals. Like th