Basis set effects on calculated geometries: 6‐311++G** vs. aug‐cc‐pVDZ

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Abstract
The effect of basis sets on MP2 and CCSD calculated geometries has been investigated for a series of small organic molecules with two to four nonhydrogen atoms. Whereas 6‐311++G** usually leads to satisfactory structures, this was not true with aug‐cc‐pVDZ, although it uses more basis functions than the former set. In addition, the smaller 6‐311++G** invariably leads to lower calculated energies than aug‐cc‐pVDZ. With a given basis set, CCSD gives more satisfactory calculated geometries than MP2, but with a much greater computation time. For the compounds in this report, B3LYP/6‐311++G** is quite effective in giving satisfactory calculated geometries at a relatively small computational cost. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1342–1346, 2004