I am trying to retain specific scratch files - specifically the ones that contain various integrals (33, 35, 61).
I have tried this with both PSI_SCRATCH
set to /tmp
and ~/Desktop
. Currently, I’m only running water so memory is not an issue.
Per the documentation, I modified input.dat to include:
memory 600mb
psi4_io.set_specific_retention(33, True)
molecule h2o {
O
H 1 0.96
H 1 0.96 2 104.5
}
set basis cc-pVDZ
energy(‘scf’)
I do see a corresponding file in /tmp
or ~/Desktop
which is named psi.<pid>.h2o.35
. However, this file is not readable, and regardless of what scratch file (33/35/61/etc) I try to save, it saves in the same manner (.35).
So how can I save and read this scratch file?
Thank you for all your time and patience with answering all my questions!!