I've recently started using the psi4 quantum chemistry software. I wanted to compare a couple of different basis sets (mainly pople style) on an amino acid. So I've written a python code inside the input file to iterate over the different sets.But only the first loop runs and the second fails miserably giving an error code:
PSIO_ERROR: Attempt to write into next entry: 35, SO-basis Overlap Ints PSIO_ERROR: unit = 35, errval = 18 PSIO_ERROR: 18 (Incorrect block end address) Traceback (most recent call last): File "<string>", line 42, in <module> File "/usr/share/psi/python/driver.py", line 617, in energy procedures['energy'][lowername](lowername, **kwargs) File "/usr/share/psi/python/proc.py", line 1231, in run_scf scf_helper(name, **kwargs) File "/usr/share/psi/python/proc.py", line 1457, in scf_helper e_scf = psi4.scf(precallback, postcallback) RuntimeError: PSIO Error
here is my code:
basis_sets = ["6-31G", "6-31G*", "6-31G**"] for basis_set in basis_sets: set basis = $basis_set energy('scf')
I've tried to run it without the code and there was no problem. I copied the code from the psi4 tutorial page for python scripting Thanks for the help.