Thanks to the developers of Psi4 v1.8 for this exciting software. I have a few requests to make the output of the optimization and frequency calculations more useful.
For geometry optimization, when I enter "more output.dat | grep ’ ~’ " I can see the energy, rms, and other convergence stats at each geometry, but I am missing the header line that labels each column. I see in some older Psi4 documentation that the first header line in the output file used to contain a trailing ~, so it would be printed out with the grep ~ command, but that ~ seems to be missing now.
I’d like a multiframe .xyz file to be updated as the geometry optimization is proceeding, showing each new geometry. I have tried to set write_trajectory true and print_trajectory_xyz_file true, but I don’t see any .xyz files in my calculation directory. Maybe I am using these variables incorrectly, but I can’t find documentation or samples for how to get a geometry optimization trajectory xyz file.
During a long frequency calculation, it would be good to have some estimate of how far along the calculation is. NWChem prints out which atom is moving along which direction along which axis: “atom: 53 xyz: 2(-) wall time: 105210.0 date: Wed Aug 23 13:00:45 2023” Would it be possible to include something similar in Psi4?
I have some experience contributing to smaller python-based githubs, but am a little lost finding where to alter the Psi4 source code to implement these changes.