quemb.molbe.scanner.be_ref_data¶

quemb.molbe.scanner.be_ref_data(mol, energy_args=None)¶

Build reference-geometry data needed by BE energy functions.

Parameters:

mol (object) – Molecule object defining the geometry, basis, charge, and spin.
energy_args (BEArgs, optional) – User defined arguments for BE calculation.

Returns:

Dictionary containing reference-geometry data needed by energy_be. The "ref_fobj" entry stores the fragmentate object built from mol.

Return type:

dict