Page Comparison

Initial set of molecules (selection criteria for molecules, selection criteria for additional mols, qca-dataset-location)

Hyesu Jang

Dataset tracking

1. initial set of torsion scans with B3LYP-D3BJ and a variety of basis sets (PR link) - few failed calculations, checking with local runs

2. constrained minimizations with the final optimized geometries at higher level theory and tzvpd basis (PR link) - need to augment from 36 to 59
   B3LYP-NL and wB97X-V both don’t have analytic gradients for dispersion terms, so we may ignore these specs??

3. additional compute specs with other DFT functionals (wB97X-D3BJ, PW6B95-D3) with similar or better accuracy (PR link) - complete

4. MP2/aug-cc-pVTZ torsiondrives nearing completion (5-7 torsiondrives left as of 08/23/21). Have to submit single points at the final geometries of this reference set at all other levels of theory for parity in comparison.

Pavan Behara

Analysis scripts for torsions comparison, dipole, quadrupole comparisons (repo link) - done
Better visualizations to be done.

Pavan Behara

09 Jul 2021

Submit an initial written review and propose any additional work to be done

• single points set ran locally, few functionals are missing because of issues with qcf(

  Github link macro
  link https://github.com/MolSSI/QCFractal/issues/688

  )

• Working draft of manuscript at https://docs.google.com/document/d/1tMoJY0J2E6uRltvL4gJv7ogW-sdNgm4DB5lcl4LFMNU/edit?usp=sharing

Pavan Behara

03 Sep 2021