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Basis adaptor and Data Repository #18
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Actually another good reason to use aug is to smooth out BSSE.
I wouldn't call using 6-311g** an "issue" but there are two issues I would raise to this effect:
If you have any data you'd like to share, or need help training on your data, don't hesitate to reach out. It's non-trivial.
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jparkhill
changed the title
Choice of DFT Functional and Basis Set
Basis adaptor and Data Repository
Dec 18, 2017
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What was the reason to choose the 6-311G** basis set in combination with the wB97X-D functional? I would have thought that a basis set augmented with diffuse functions would probably do a better job when dealing with electrostatics or charged molecules in general. Was it just because your initial trainingset didn't contain any charged molecules or was there any other reason for it?
Greetings,
Dominik
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