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.
6-31G*
with the equivalent6-31G(d)
? I can't be sure, but maybe the asterisk is causing some kind of trouble. You can edit in more information, alternatively you might want to consider asking this on a more computational site. $\endgroup$