I tried to look into this, but was not able to reproduce your problem because you didn’t follow our instructions on posting help topics. In particular:
- First, I tried to reproduce your example. I couldn’t do that the easy because your code isn’t enclosed in backticks, so the forums auto-formats in a way that isn’t suitable for copy-pasting. Enclose your code in triple backticks.
- So because I couldn’t do that, I tried to create a “small” version of your bug because of the second issue. Please give us a minimal working example, with everything unimportant removed. Just at a glance, there is no reason for numpy, matplotlib, or pandas to be here.
- …And then, I still couldn’t reproduce the issue. We need an exact Psi4 version number. I’m surprised that your
frozen_dihedralgets as far as it does. I’d expect that keyword to take six numbers, not five. This discrepancy may be due to a version difference.
I’ll be happy to give it another look once you fix all of those problems.