Large DFT forces and strange geometries

[jharrymoore]

Hi,

Whilst inspecting some of the new subsets that were added in version 2, I came across some configurations where the hydrogens appear to have been ripped off their heavy atoms, and the forces from DFT are extremely high. I have attached some examples that appear when filtering the amino acid-ligand subset by max force. My understanding was that some of these configurations with high forces were present in the original dataset due to the psi4 bug but was not expecting them to be present in the more recently computed values.

spice_2_amino_acid_ligand_high_dft_forces.tar.gz