Hi,
I encountered this problem recently while optimising some organic molecules with B3LYP.
Here is the error report.
Traceback (most recent call last):
File "geoopt.py", line 53, in <module>
E, wf = psi4.optimize('B3LYP', molecule=mol, return_wfn=True)
File "/home/federif1/bin/psi4/lib/psi4/driver/driver.py", line 1052, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs)
File "/home/federif1/bin/psi4/lib/psi4/driver/driver.py", line 691, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/federif1/bin/psi4/lib/psi4/driver/procrouting/proc.py", line 2064, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/federif1/bin/psi4/lib/psi4/driver/procrouting/proc.py", line 2002, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/federif1/bin/psi4/lib/psi4/driver/procrouting/proc.py", line 1289, in scf_helper
old_wfn = core.Wavefunction.from_file(read_filename)
File "/home/federif1/bin/psi4/lib/psi4/driver/p4util/python_helpers.py", line 156, in _core_wavefunction_from_file
wfn_data = np.load(wfn_data).item()
File "/share/apps2/anaconda/anaconda3/latest/lib/python3.6/site-packages/numpy/lib/npyio.py", line 447, in load
pickle_kwargs=pickle_kwargs)
File "/share/apps2/anaconda/anaconda3/latest/lib/python3.6/site-packages/numpy/lib/format.py", line 692, in read_array
raise ValueError("Object arrays cannot be loaded when "
ValueError: Object arrays cannot be loaded when allow_pickle=False
Any clue?
Cheers,
Filippo