Sapt runtime error

1

I’m having trouble with a sSAPT0 calculation (and sSAPT0-ct), everything seems to run fine with a smaller basis set (def2-svp) but with def2-tzvp, the last steps fail and I get this:

Traceback (most recent call last):
  File "/usr/local/psi4/bin/psi4", line 260, in <module>
    exec(content)
  File "<string>", line 82, in <module>
  File "/usr/local/psi4/lib//psi4/driver/driver.py", line 460, in energy
    wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
  File "/usr/local/psi4/lib//psi4/driver/procrouting/proc.py", line 3560, in run_sapt_ct
    e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn)

RuntimeError: 
Fatal Error: PSIO Error
Error occurred in file: /home/nevensky/.psi4/psi4/psi4/src/psi

<input/output files removed>

Thanks for your help.

2

Seems I’ve ran out of disk space. But the error itself seems obscure at best.

3

Yes, PSIO errors are notoriously unhelpful. We have dreams of switching to hdf5 or bd.