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How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree-Fock, DFT, and MP2 on a biologically relevant set of molecules.
Chérif F. Matta
Published in:
J. Comput. Chem. (2010)
Keyphrases
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clustering method
pairwise
feature set
structural properties
data mining
support vector machine
k means