| 12:08:49 AM PDT - Fri, Jun 7th 2013 |
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The Pople basis sets were defined to use cartesian D functions (but spherical F). This is an artifact of the implementation of integral codes.
The Dunning basis sets were designed to be used with spherical DFGH... functions and to use them with cartesian DFGH... functions is not correct, although the correctness ramifications are less severe since the basis set is just overcomplete. However, the energies will be lower (certainly for variational methods, but probably also for MBPT and CC) than the reference values.
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