2020-07-28 QCArchive User Meeting notes

Hyesu updates

• Working on wavefunction, will update next week

• HJ has a PR for benchmarking two basis sets

• DD suggested small edits

Cerutti molecules

• 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)

• DC Has existing data in orca format, DD directing toward qca-dataset-submission repo and helping submit PR

• BP: Similarly-named basis sets (3 that sound like DZVP) may actually be in different families

BSE to c-f

• MT: Basis Set Exchange migration to conda-forge started, need a PyPI release to package license file. BP working on some other issues in the package, new release soon