psiresp.qm.QMGeometryOptimizationOptions
- pydantic model psiresp.qm.QMGeometryOptimizationOptions[source]
- Fields
- field basis: Literal['sto-3g', '3-21g', '6-31g', '6-31+g', '6-31++g', '6-31g(d)', '6-31g*', '6-31+g(d)', '6-31+g*', '6-31++g(d)', '6-31++g*', '6-31g(d,p)', '6-31g**', '6-31+g(d,p)', '6-31+g**', '6-31++g(d,p)', '6-31++g**', 'aug-cc-pVXZ', 'aug-cc-pV(D+d)Z', 'heavy-aug-cc-pVXZ'] = '6-31g*'
QM basis set for optimizing geometry and calculating ESPs
- field full_hess_every: int = 10
Number of steps between each Hessian computation during geometry optimization. 0 computes only the initial Hessian, 1 means to compute every step, -1 means to never compute the full Hessian. N means to compute every N steps.
- field g_convergence: Literal['qchem', 'molpro', 'turbomole', 'cfour', 'nwchem_loose', 'gau', 'gau_loose', 'gau_tight', 'interfrag_tight', 'gau_verytight'] = 'gau_tight'
Criteria for concluding geometry optimization
- field method: Literal['scf', 'hf', 'b3lyp', 'pw6b95', 'ccsd', 'ccsd(t)', 'fno-df-ccsd(t)', 'pbe', 'pbe-d3', 'pbe-d3bj', 'm06-2x', 'pw6b95-d3bj'] = 'hf'
QM method for optimizing geometry and calculating ESPs
- field pcm_options: Optional[psiresp.qm.PCMOptions] = None
Implicit solvent for QM jobs, if any.
- field protocols: Dict[str, str] = {'wavefunction': 'orbitals_and_eigenvalues'}
Wavefunction protocols
- add_compute(client, qcmols=[], **kwargs)[source]
Add compute specification to the client
- Parameters
client (qcfractal.interface.FractalClient) –
qcmols (List[qcelemental.models.molecule.Molecule]) –
- Return type
qcfractal.interface.models.ComputeResponse
- add_compute_and_wait(client, qcmols=[], **kwargs)
Add compute specification to the client and return post-processed results upon completion.
See
wait_for_results
for more detail.- Parameters
client (qcfractal.interface.FractalClient) –
qcmols (List[qcelemental.models.molecule.Molecule]) –
- Return type
- get_hash()
- get_job_file_for_molecule(qcmol, working_directory='.', make_directory=False)
- get_run_file(working_directory='.')
- get_working_directory(working_directory='.')
- manage_external_output(qcmols, working_directory='.', **kwargs)
- Parameters
qcmols (List[qcelemental.models.molecule.Molecule]) –
working_directory (Union[str, pathlib.Path]) –
- Return type
- read_output(qcmol, working_directory='.', return_path=False)
- run(client=None, qcmols=[], working_directory='.', **kwargs)
Run the QM computation and return post-processed results.
If a
client
is given, the computations are submitted to the server. After all computations have completed, the records are returned and post-processed.If a
client
is not given, the workflow passes tomanage_external_output()
. In this workflow, Psi4 input files are written out to be executed separately and a SystemExit is raised. When the job is run again, the workflow checks the files to see if the program has successfully executed. If an error is found, an error is raised. If all computations have completed, the job continues.- Parameters
client (Optional[qcfractal.interface.FractalClient]) –
qcmols (List[qcelemental.models.molecule.Molecule]) –
- Return type
- write_input(qcmol, working_directory='.', **kwargs)
Write a Psi4 input file.
- Parameters
qcmol (qcelemental.models.Molecule) – QCElemental molecule
working_directory (Union[str, pathlib.Path]) – Directory to save input files within
- Returns
The path of the input file
- Return type
- property solvent