tequila.quantumchemistry.QuantumChemistryPsi4.make_molecule

QuantumChemistryPsi4.make_molecule(*args, **kwargs) → openfermion.hamiltonians._molecular_data.MolecularData

Creates a molecule in openfermion format by running psi4 and extracting the data Will check for previous outputfiles before running Will not recompute if a file was found

Parameters

parameters – An instance of ParametersQC, which also holds an instance of ParametersPsi4 via parameters.psi4 The molecule will be saved in parameters.filename, if this file exists before the call the molecule will be imported from the file

Returns

the molecule in openfermion.MolecularData format

Return type

type