psiresp.qm.QMEnergyOptions

pydantic model psiresp.qm.QMEnergyOptions[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 = 'energy'

QM property to compute

field keywords: Dict[str, Any] = {}

Custom arguments to pass to Psi4

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[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)

Add compute specification to the client

Parameters:
  • client (qcfractal.interface.FractalClient) –

  • qcmols (List[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[Molecule]) –

Return type:

List[Any]

generate_keywords()

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=[])[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