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Approaching the complete-basis limit with a truncated many-body expansion
2013
Journal of Chemical Physics
High-accuracy electronic structure calculations with correlated wave functions demand the use of large basis sets and complete-basis extrapolation, but the accuracy of fragment-based quantum chemistry methods has most often been evaluated using double-ζ basis sets, with errors evaluated relative to a supersystem calculation using the same basis set. Here, we examine the convergence towards the basis-set limit of two-and three-body expansions of the energy, for water clusters and ion-water
doi:10.1063/1.4836637
pmid:24329051
fatcat:qc2o46gu75hazd5vczapuqyyga