DC has 80000 sugars optimized at B3LYP / def2-SVP, would like to use those structures as starting points for single point calculations at B3LYP / def2-TZVPP
DM (not on call) suggests considering keeping the level of theory consistent with other OpenFF, but running both to see which is better long-term (“asking, not telling”). Largely questions for open QM role
DD: Does QCA support both basis sets?
BP: Shouldn’t be a problem, as long as the basis set is available in Psi4 (which is should be)
DC: TZVPP basis set has roughly twice as many basis functions as DZBP (roughly 1000 for one disaccharide compared to 500)
BSE to c-f
MT: Basis Set Exchange migration to conda-forge started, need a PyPI release to package license file
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