OpenFF Recharge documentation

openff-recharge

openff.recharge.esp.qcresults.from_qcportal_results

openff.recharge.esp.qcresults.from_qcportal_results(qc_result: qcportal.record_models.BaseRecord, qc_molecule: qcelemental.models.Molecule, qc_keyword_set: dict, grid_settings: Union[LatticeGridSettings, MSKGridSettings], compute_field: bool = True) → MoleculeESPRecord

A function which will re-construct the ESP and optionally the electric field from a set of wavefunctions that have been computed by a QCFractal instance using the Psi4 package.

Parameters

• qc_result – The QCFractal result record which encodes the wavefunction

• qc_molecule – The QC molecule corresponding to the result record.

• qc_keyword_set – The keyword set used when computing the result record.

• grid_settings – The settings which define the grid to evaluate the electronic properties on.

• compute_field – Whether to compute the electric field in addition to the ESP.

Returns

• The values of the ESP and (optionally) the electric field stored in a storable

• record object.