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Page 1
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
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.
What Is the Price of Open-Source Software?
Krylov AI, Herbert JM, Furche F, Head-Gordon M, Knowles PJ, Lindh R, Manby FR, Pulay P, Skylaris CK, Werner HJ. Krylov AI, et al. Among authors: knowles pj. J Phys Chem Lett. 2015 Jul 16;6(14):2751-4. doi: 10.1021/acs.jpclett.5b01258. J Phys Chem Lett. 2015. PMID: 26266858 No abstract available.
28 results