Strange MBIS charges for molecules with Iodine when using DDX and def2-TZVPPD basis about psi4 HOT 4 OPEN

Does the overall energy look sensible when you've got the additional diffuse functions?

I occasionally find that def2-TZVPD converges to some odd state with strange properties (energy, dipole etc). I'd put it down to some form of numerical difficulties as I could usually use a mixed basis of def2-TZVP on some atoms and def2-TZVPD on others and get logical values (identity of which atoms to change was system dependent, but often H is the main culprit).

from psi4.

Currently we're using
pyddx 0.6.0
and
psi4 1.8.1

To add to this issue further, a lot of my tests with def2-TZVPPD either a) fail to converge entirely or b) hang indefinitely.

from psi4.

Which version are you using? IIRC older versions have had some issues with ECPs.

from psi4.

To add to this issue further, a lot of my tests with def2-TZVPPD either a) fail to converge entirely or b) hang indefinitely.

I am also seeing this with psi4 1.9 as well.

from psi4.