Open corinwagen opened 1 month ago
I know, it's this issue: https://github.com/PCMSolver/pcmsolver/issues/206 . An additional check was added to pcmsolver that hits larger molecules, and when I updated from v1.2.1 to v1.2.3 when doing the conda-forge transition, that check got turned on. I should do a new binary version commenting out that check so that calcs at least run as before, even if they're slightly less to be trusted.
Ah gotcha - makes sense, thanks for quick response
I can't get CPCM(water) to work with B97-3c for my molecule. Here's my input file:
And here's what happens when I run the calculation:
If I delete the PCM sections, the B97-3c gradient runs just fine. The molecule looks normal:
All calculations run on a MacBook Pro using Psi4 1.9.1 from conda-forge.
(I know the message says to report this to PCMSolver but that repository hasn't had any updates in 3+ years...)