Efficient and Accurate Methods for the Geometry Optimization of Water Clusters: Application of Analytic Gradients for the Two-Body:Many-Body QM:QM Fragmentation Method to (H2O)n, n = 3–10

TitleEfficient and Accurate Methods for the Geometry Optimization of Water Clusters: Application of Analytic Gradients for the Two-Body:Many-Body QM:QM Fragmentation Method to (H2O)n, n = 3–10
Publication TypeJournal Article
Year of Publication2011
AuthorsBates, DM, Smith, JR, Tschumper, GS
JournalJournal of Chemical Theory and Computation
Volume7
Pagination2753-2760
URLhttp://dx.doi.org/10.1021/ct200176t
DOI10.1021/ct200176t