Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00284
Abstract: The generalized energy-based fragmentation (GEBF) method has been applied to investigate relative energies of large water clusters (H2O)n (n = 32, 64) with the coupled-cluster singles and doubles with noniterative triple excitations (CCSD(T)) and second-order… read more here.
Keywords: energies large; water; relative energies; method ... See more keywords