Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 128, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2826348
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Auxiliary basis sets for density fitting second-order Moller-Plesset perturbation theory (DF-MP2) have been optimized for use with the triple-zeta nonrelativistic all-electron correlation consistent orbital basis sets, cc-pVTZ-NR and aug-cc-pVTZ-NR, for the 3d elements Sc-Zn. The relative error in using these auxiliary basis sets is found to be around four orders of magnitude smaller than that from utilizing triple-zeta orbital basis sets rather than corresponding quadruple-zeta basis sets, in calculation of the correlation energy for a test set of 54 small to medium sized transition metal complexes. (C) 2008 American Institute of Physics.
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