Hi,
I’m experiencing strange behavior when conducting frequency calculations on two different geometries. I’m using the PBE0
method with the cc-pvdz
basis set, and when calling psi4.frequency()
, I get the following errors for the optimized H2O and HOCl geometries:
Traceback for HOCl:
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/driver.py in frequency(name, **kwargs)
1473 # Compute the hessian
-> 1474 H, wfn = hessian(name, return_wfn=True, molecule=molecule, **kwargs)
1475
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/driver.py in hessian(name, **kwargs)
1214 elif gradient_type == "cbs_gufunc":
-> 1215 return driver_cbs._cbs_gufunc(hessian, name.lower(), **kwargs, ptype="hessian")
1216 elif gradient_type == "cbs_wrapper":
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/driver_cbs.py in _cbs_gufunc(func, total_method_name, **kwargs)
1959 core.set_global_option('BASIS', basis)
-> 1960 ptype_value, wfn = func(method_name, return_wfn=True, molecule=molecule, **kwargs)
1961 core.clean()
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/driver.py in hessian(name, **kwargs)
1266 else:
-> 1267 G0 = gradient(lowername, molecule=molecule, **kwargs)
1268 translations_projection_sound, rotations_projection_sound = _energy_is_invariant(G0)
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/driver.py in gradient(name, **kwargs)
698 # Perform the gradient calculation
--> 699 wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
700
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/procrouting/proc.py in run_scf_gradient(name, **kwargs)
2139 if ref_wfn is None:
-> 2140 ref_wfn = run_scf(name, **kwargs)
2141
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/procrouting/proc.py in run_scf(name, **kwargs)
2044
-> 2045 scf_wfn = scf_helper(name, post_scf=False, **kwargs)
2046 returnvalue = scf_wfn.energy()
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/procrouting/proc.py in scf_helper(name, post_scf, **kwargs)
1362
-> 1363 e_scf = scf_wfn.compute_energy()
1364 for obj in [core, scf_wfn]:
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py in scf_compute_energy(self)
82 else:
---> 83 self.initialize()
84
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py in scf_initialize(self)
196
--> 197 mints.one_electron_integrals()
198 self.initialize_jk(self.memory_jk_, jk=jk)
SystemError: <built-in method one_electron_integrals of PyCapsule object at 0x7fe08c357750> returned NULL without setting an error
Traceback for H2O:
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/driver.py in frequency(name, **kwargs)
1473 # Compute the hessian
-> 1474 H, wfn = hessian(name, return_wfn=True, molecule=molecule, **kwargs)
1475
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/driver.py in hessian(name, **kwargs)
1214 elif gradient_type == "cbs_gufunc":
-> 1215 return driver_cbs._cbs_gufunc(hessian, name.lower(), **kwargs, ptype="hessian")
1216 elif gradient_type == "cbs_wrapper":
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/driver_cbs.py in _cbs_gufunc(func, total_method_name, **kwargs)
1959 core.set_global_option('BASIS', basis)
-> 1960 ptype_value, wfn = func(method_name, return_wfn=True, molecule=molecule, **kwargs)
1961 core.clean()
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/driver.py in hessian(name, **kwargs)
1294 # Obtain list of displacements
-> 1295 findif_meta_dict = driver_findif.hessian_from_gradients_geometries(molecule, irrep)
1296
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/driver_findif.py in hessian_from_gradients_geometries(molecule, irrep)
888
--> 889 return _geom_generator(molecule, irrep, "2_1")
890
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/driver_findif.py in _geom_generator(mol, freq_irrep_only, mode)
341
--> 342 data = _initialize_findif(mol, freq_irrep_only, mode, init_string, 1)
343
~/anaconda3/envs/psi4/lib/python3.6/site-packages/psi4/driver/driver_findif.py in _initialize_findif(mol, freq_irrep_only, mode, initialize_string, verbose)
170 # Populate salc_indices_pi for all irreps.
--> 171 for i, salc in enumerate(salc_list):
172 salc_indices_pi[salc.irrep_index()].append(i)
SystemError: <built-in method __next__ of PyCapsule object at 0x7fe030db2f60> returned NULL without setting an error
I am able to optimize the two geometries just fine, and the logs don’t show any errors. They just cut out at:
H2O, end of log file:
Based on options and gradient (rms=3.16E-05), recommend projecting translations and projecting rotations.
hessian() will perform frequency computation by finite difference of analytic gradients.
----------------------------------------------------------
FINDIF
R. A. King and Jonathon Misiewicz
---------------------------------------------------------
Using finite-differences of gradients to determine vibrational frequencies and
normal modes. Resulting frequencies are only valid at stationary points.
Generating geometries for use with 3-point formula.
Displacement size will be 5.00e-03.
Number of atoms is 3.
Number of irreps is 2.
Number of SALCs is 3.
Translations projected? 1. Rotations projected? 1.
HOCl, end of log file:
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 27 27 0 0 0 0
A" 10 10 0 0 0 0
-------------------------------------------------------
Total 37 37 13 13 13 0
-------------------------------------------------------
==> Integral Setup <==
I experienced both of these errors on both the latest v1.3
build and the latest dev
build. Any ideas on what is going wrong?
Thanks.