6hyphen;311G is not of valence triplehyphen;zeta quality

摘要

We have discovered a weakness in the construction of the 6hyphen;311G basis set. The second set of three contractedshyphen;functions is, in fact, not a valence orbital but is instead a 1sfunction. Thus in thesspace this basis set is better represented as 63hyphen;11. Coupled with an earlier observation that additional diffusepfunctions are required to yield results comparable to those of the Huzinagandash;Dunning (10s6p/5s3p) triplehyphen;zeta basis set in certain cases, this suggests that greater caution should be exercised in the use of the 6hyphen;311G basis set.