Support semi-empirical PM6 results

[mbanck]

Not a lot of QM codes support PM6, but nevertheless, it might be useful at some point to compare them or at least add that alongside HF/B3LYP.

PM3 is more generally available and might be OK for the molecule under consideration, and at least three packages in Debian support it (mopac7, molds and cp2k).

[baoilleach]

I think expanding the range of calculations is something to consider at a
later stage.

On 22 December 2013 13:29, Michael Banck notifications@github.com wrote:

Not a lot of QM codes support PM6, but nevertheless, it might be useful at
some point to compare them or at least add that alongside HF/B3LYP.

PM3 is more generally available and might be OK for the molecule under
consideration, and at least three packages in Debian support it (mopac7,
molds and cp2k).

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