psiresp.qm.QMGeometryOptimizationOptions

pydantic model psiresp.qm.QMGeometryOptimizationOptions

Fields

• driver (str)

• full_hess_every (int)

• g_convergence (Literal['qchem', 'molpro', 'turbomole', 'cfour', 'nwchem_loose', 'gau', 'gau_loose', 'gau_tight', 'interfrag_tight', 'gau_verytight'])

• max_iter (int)

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

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

Add compute specification to the client

Parameters

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

• qcmols (List[qcelemental.models.molecule.Molecule]) –

Return type

qcfractal.interface.models.rest_models.ComputeResponse

generate_keywords()

Generate QCSchema-compatible set of keywords specifying job options

wait_for_results(client, response_ids=[], working_directory=None)