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Sokol AA, Bromley ST, Thiel W, Turner AJ, Billeter S, Terstegen F, Thiel S,
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GAMESS-UK, a package of ab initio programs. See
http://www.cfs.dl.ac.uk/gamess-uk/
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DL-FIND, a geometry optimiser for quantum chemical and QM/MM
calculations. See ccpforge.cse.rl.ac.uk/projects/dl-find/
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Kästner J, Carr JM, Keal TW, Thiel W, Wander A, Sherwood P (2009) J Phys Chem A 113:11856-11865
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Kästner J, Thiel S, Senn HM, Sherwood P, Thiel W (2007) J Chem Theory
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Turner AJ, Moliner V, Williams IH (1999) Phys Chem Chem Phys 1:1323-1331
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Kästner J, Sherwood P (2008) J Chem Phys 128:014106
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Henkelman G, Jónsson H (2000) J Chem Phys 113:9978-9985
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Xie L, Liu H, Yang W (2004) J Chem Phys 120:8039-8052
Tom Keal
2013-06-04