Dear developers,
I tried to optimize Benzene at B3LYP/def2-TZVP level. The input files is as follows:
memory 20 gb
molecule {
0 1
C -1.59285705 0.48571428 0.00000000
C -0.19769705 0.48571428 0.00000000
C 0.49984095 1.69346528 0.00000000
C -0.19781305 2.90197428 -0.00119900
C -1.59263805 2.90189628 -0.00167800
C -2.29023905 1.69369028 -0.00068200
H -2.14261605 -0.46660272 0.00045000
H 0.35181095 -0.46679872 0.00131500
H 1.59952095 1.69354528 0.00063400
H 0.35238695 3.85411728 -0.00125800
H -2.14276005 3.85417728 -0.00263100
H -3.38984305 1.69387328 -0.00086200
}
set {
basis def2-TZVP
df_basis_scf def2-TZVP-jkfit
scf_type DF
guess sad
}
optimize('b3lyp')
When PSI4 is called (psi4 0.dat 0.out -n 8
) and after some seconds, the following errors are displayed:
saeed@Ubuntu-Lts:~$ psi4 0.dat 0.out -n 8
Traceback (most recent call last):
File "/home/saeed/miniconda/bin/psi4", line 287, in <module>
exec(content)
File "<string>", line 40, in <module>
File "/home/saeed/miniconda/lib//python3.6/site-packages/psi4/driver/driver.py", line 1052, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs)
File "/home/saeed/miniconda/lib//python3.6/site-packages/psi4/driver/driver.py", line 691, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/saeed/miniconda/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 2064, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/saeed/miniconda/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 2002, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/saeed/miniconda/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 1289, in scf_helper
old_wfn = core.Wavefunction.from_file(read_filename)
File "/home/saeed/miniconda/lib//python3.6/site-packages/psi4/driver/p4util/python_helpers.py", line 156, in _core_wavefunction_from_file
wfn_data = np.load(wfn_data).item()
File "/home/saeed/miniconda/lib//python3.6/site-packages/numpy/lib/npyio.py", line 447, in load
pickle_kwargs=pickle_kwargs)
File "/home/saeed/miniconda/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
Printing out the relevant lines from the Psithon --> Python processed input file:
core.IO.set_default_namespace("")
core.set_global_option("BASIS", "def2-TZVP")
core.set_global_option("DF_BASIS_SCF", "def2-TZVP-jkfit")
core.set_global_option("SCF_TYPE", "DF")
core.set_global_option("GUESS", "sad")
--> optimize('b3lyp')
saeed@Ubuntu-Lts:~$
Please kindly let me know how this problem should be resolved.
Sincerely,
Saeed