Auxiliary basis sets for density fitting-MP2 calculations: Nonrelativistic triple-zeta all-electron correlation consistent basis sets for the 3d elements Sc-Zn |
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Authors: | Hill J Grant Platts James A |
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Institution: | School of Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, United Kingdom. |
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Abstract: | 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. |
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