2021-03-04 Meeting notes

WBO update

Pavan Behara

1 hr?

Release decision

Simon Boothroyd

Need to make decision on release date/what science to include. Will decide in view of latest WBO data.

Iodine basis set issue

Trevor Gokey Hyesu Jang

• Bill Swope reported getting very different energies for iodine-containing molecules when using scf_type=df (our default) as opposed to direct, pk, out_of_core. These energy differences are large (40 hartrees/10,000 kcal/mol) and correspond to somewhat different geometries.

  • PB reports that, for single point energies for for tri-iodide using different settings

    • scf_type=pk took about 11 sec

    • df took about 6 sec

    • direct took 60 sec

• (This discussion will be open-ended. We’re also planning to consult with Ben Pritchard/Lee Ping/Daniel Smith at our next submission meeting)