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Quantum Chemistry in Dataflow: Density-Fitting MP2.
Cooper B, Girdlestone S, Burovskiy P, Gaydadjiev G, Averbukh V, Knowles PJ, Luk W. Cooper B, et al. Among authors: knowles pj. J Chem Theory Comput. 2017 Nov 14;13(11):5265-5272. doi: 10.1021/acs.jctc.7b00649. Epub 2017 Oct 20. J Chem Theory Comput. 2017. PMID: 29019679 Free article.
A linked electron pair functional.
Knowles PJ, Cooper B. Knowles PJ, et al. J Chem Phys. 2010 Dec 14;133(22):224106. doi: 10.1063/1.3507876. J Chem Phys. 2010. PMID: 21171682
The Molpro quantum chemistry package.
Werner HJ, Knowles PJ, Manby FR, Black JA, Doll K, Heßelmann A, Kats D, Köhn A, Korona T, Kreplin DA, Ma Q, Miller TF 3rd, Mitrushchenkov A, Peterson KA, Polyak I, Rauhut G, Sibaev M. Werner HJ, et al. Among authors: knowles pj. J Chem Phys. 2020 Apr 14;152(14):144107. doi: 10.1063/5.0005081. J Chem Phys. 2020. PMID: 32295355
46 results