Charlie Adams

Results 3 comments of Charlie Adams

Strange MBIS charges for molecules with Iodine when using DDX and def2-TZVPPD basis

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)...

ESP grid files from psi4.

Hi Loriab, I must've completely missed your reply! I will try this ASAP.

Memory leak when returning wfn in 1.8.1

I should note that I am running between each of my for loops, so will adjust my example accordingly ``` psi4.set_num_threads(GlobalConfig().total_threads()) psi4.set_memory(GlobalConfig().memory()) ```