Frequency calculation on an optimized geometry + thermodynamic analysis

  1. Please follow our guidelines for posting help topics. In particular, your input and output files are very difficult to read because you haven’t enclosed them in triple backticks.
  2. Why are you using Psi4 1.3.2? That’s nearly three years old.
  3. The crash is happening because you are passing in a value for ref_gradient, but Psi is not finding a gradient on that wavefunction. The most likely explanation is that there is no gradient on that wavefunction, though I would need a copy of the wfn.180.npy to confirm that. Either don’t pass in an argument for ref_gradient, or pass in a new wavefunction that actually does have a gradient.