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 driver: str = 'gradient'
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 max_iter: int = 200

Maximum number of geometry optimization steps

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

field query_interval: int = 20

Number of seconds between queries

add_compute(client, qcmols=[], **kwargs)[source]

Add compute specification to the client

Parameters
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
Return type

List[Any]

generate_keywords()[source]

Generate QCSchema-compatible set of keywords specifying job options

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
Return type

List[Any]

postprocess_atomic_results(results=[])
Return type

List[Any]

postprocess_qcrecords(records=[])
Return type

List[Any]

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 to manage_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
Return type

List[Any]

wait_for_results(client, response_ids=[], working_directory=None)[source]
write_input(qcmol, working_directory='.', **kwargs)

Write a Psi4 input file.

Parameters
Returns

The path of the input file

Return type

pathlib.Path

property solvent