Computing Iodine fragments

Background and goal

Until recently, we avoided submitting molecules containing iodine (or using results in fits) to the QCArchive due to issues with the dzvp basis set of iodine in Psi4. This has since been corrected and a dataset containing iodine molecules for optimization is now on QCArchive:

However, we are still missing iodine molecules for other ongoing projects, primarily the ESP datasets:

Supplemental datasets to the above should be generated and submitted, as we need iodine QM ESP data for both evaluating neural network charges and fitting virtual sites.