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?
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.