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Describe the bug
I wish to calculate the dipole polarizabilities using psi4 but the way to specify this is not clear. In an energy calculation, I can supply a list of scf properties in the keywords like so
fromqcelemental.models.common_modelsimportModelfromqcelemental.modelsimportAtomicInput, Moleculeimportqcenginemol=Molecule.from_data(""" O 0.0 0.000 -0.129 H 0.0 -1.494 1.027 H 0.0 1.494 1.027 """)
# create the psi4 jobspec=Model(method="HF", basis="3-21g")
task=AtomicInput(
molecule=mol,
driver="energy",
keywords={"scf_properties": ["MBIS_CHARGES"]},
model=spec
)
result=qcengine.compute(input_data=task, raise_error=True, task_config={"ncores":1}, program="psi4")
print(result.dict())
but the properties driver requires a more complicated definition of keywords
fromqcelemental.models.common_modelsimportModelfromqcelemental.modelsimportAtomicInput, Moleculeimportqcenginemol=Molecule.from_data(""" O 0.0 0.000 -0.129 H 0.0 -1.494 1.027 H 0.0 1.494 1.027 """)
# create the psi4 jobspec=Model(method="HF", basis="3-21g")
task=AtomicInput(
molecule=mol,
driver="properties",
keywords={"function_kwargs": {"properties": ["dipole_polarizabilities"]}},
model=spec
)
result=qcengine.compute(input_data=task, raise_error=True, task_config={"ncores":1}, program="psi4")
print(result.dict())
would it be possible to make this simpler and remove the need to have function_kwargs or even allow the inputs to be the same as all scf properties seem to also be valid inputs for the property calculation?
The text was updated successfully, but these errors were encountered:
Describe the bug
I wish to calculate the dipole polarizabilities using psi4 but the way to specify this is not clear. In an energy calculation, I can supply a list of scf properties in the keywords like so
but the properties driver requires a more complicated definition of keywords
would it be possible to make this simpler and remove the need to have
function_kwargs
or even allow the inputs to be the same as all scf properties seem to also be valid inputs for the property calculation?The text was updated successfully, but these errors were encountered: