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psi4
Unrecognized point group bits: 80
When running Psi4 1.9.1, the following structure causes Psi4 to crash, but shifting it a little bit makes things work fine.
molecule {
C 0.0000000182 -0.0000000013 0.0000000175
H -0.6691384315 0.8462762237 -0.0845771730
H -0.3913180530 -0.8282585144 -0.5761431456
H 0.0839750469 -0.2910425067 1.0389058590
H 0.9764814973 0.2730248868 -0.3781855106
}
energy("BP86/sto-3g")
Traceback
Traceback (most recent call last):
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/bin/psi4", line 387, in <module>
exec(content)
File "<string>", line 26, in <module>
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/driver.py", line 525, in energy
wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/procrouting/proc.py", line 1778, in scf_helper
base_wfn = core.Wavefunction.build(scf_molecule, core.get_global_option('BASIS'))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/p4util/python_helpers.py", line 217, in _core_wavefunction_build
basis = core.BasisSet.build(mol, "ORBITAL", basis, quiet=quiet)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/p4util/python_helpers.py", line 157, in _pybuild_basis
bs, basisdict = qcdb.BasisSet.pyconstruct(mol.to_dict(),
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/qcdb/libmintsbasisset.py", line 722, in pyconstruct
bs, msg, ecp = BasisSet.construct(parser, mol,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/qcdb/libmintsbasisset.py", line 984, in construct
oneatombasis = BasisSet(basisset, at)
^^^^^^^^^^^^^^^^^^^^^^
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/qcdb/libmintsbasisset.py", line 136, in __init__
self.constructor_basisset_center(*args)
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/qcdb/libmintsbasisset.py", line 423, in constructor_basisset_center
self.molecule = Molecule.from_arrays(elem=[mol.symbol(center)],
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/qcdb/molecule.py", line 1237, in from_arrays
return Molecule.from_dict(molrec)
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/qcdb/molecule.py", line 1672, in from_dict
mol._internal_from_dict(molrec=molrec, verbose=verbose)
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/qcdb/molecule.py", line 1749, in _internal_from_dict
self.update_geometry()
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/qcdb/libmintsmolecule.py", line 1570, in update_geometry
self.set_point_group(self.find_point_group())
^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/qcdb/libmintsmolecule.py", line 2423, in find_point_group
pg = self.find_highest_point_group(tol) # D2h subgroup
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/qcdb/libmintsmolecule.py", line 2523, in find_highest_point_group
return PointGroup(pg_bits)
^^^^^^^^^^^^^^^^^^^
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/qcdb/libmintspointgrp.py", line 1530, in __init__
self.constructor_bits(*args)
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/qcdb/libmintspointgrp.py", line 1573, in constructor_bits
self.symb = self.bits_to_basic_name(self.PYbits)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jevandezande/rowansci/peregrine/.pixi/envs/dev/lib/python3.12/site-packages/psi4/driver/qcdb/libmintspointgrp.py", line 1755, in bits_to_basic_name
raise ValidationError('Unrecognized point group bits: %d\n' % (bits))
psi4.driver.qcdb.exceptions.ValidationError: Unrecognized point group bits: 80
Printing out the relevant lines from the Psithon --> Python processed input file:
H -0.3913180530 -0.8282585144 -0.5761431456
H 0.0839750469 -0.2910425067 1.0389058590
H 0.9764814973 0.2730248868 -0.3781855106
""")
core.IO.set_default_namespace("")
--> energy("BP86/sto-3g")
!------------------------------------!
! !
! Unrecognized point group bits: 80 !
! !
!------------------------------------!
Psi4 stopped on: Friday, 30 August 2024 04:55PM
Psi4 wall time for execution: 0:00:00.03
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
A similar geometry results in Unrecognized point group bits: 115
C 0.0000000182 -0.0000000013 0.0000000175
H -0.6691384190 0.8462762017 -0.0845771731
H -0.3913180466 -0.8282585434 -0.5761431408
H 0.0839750436 -0.2910425113 1.0389058623
H 0.9764814897 0.2730248785 -0.3781855142