| 1:09:26 AM PDT - Thu, Jun 27th 2013 |
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Gary,
I've had a quick look at things again. I think this is very do-able. However, since I'm starting teaching in one month, I'd suggest we include one series of basis sets e.g. the def2- series simple because that's what I use on a regular basis -- there may be better cases for other ones.
That buys us (me?) a bit of time to do a bigger overhaul i.e. regenerating the existing basis sets (e.g. STUTTGART_RSC97.POT doesn't have La and Lu, whereas stuttgart_rsc_1997_ecp does) and also perhaps come up with a way of validating them (unless there's already a tool for doing so).
And I would definitely need help with classifying the basis sets properly (for e.g. the .pag file and category files).
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