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.