Hello, QChem community. I’m trying to save the converged integration grid coordinates, weights, and electron density from an SCF calculation, but unable to figure it out. The archive.h5 file and the iqmol.fchk file do not contain this data.
Is there an $rem option to do this in qchem? Can I figure it out from the saved ***.0 binary temporary file in the scratch folder of a job?
I looked into this a while back and found that the functionality to request printing the grid points (from the input file) seems to have been deprecated.
Note that most jobs use the target grid right away, meaning there’s not distinction between a converged and an unconverged grid. There are a few exceptions but I think those are opt-in these days.
Thank you. Is there an option to save density on a user-input grid? Then I can define a grid with, say, pyscf, and then let qchem calculate density on these grid points?
Yes. You need to combine a $plots section (which specifies which densities to print, e.g., ground-state density in the simplest case) with user-specified grid in $grid section. See
https://manual.q-chem.com/6.1/sect_plot.mo.html
This won’t give you the Lebedev weights, however.