quemb.molbe.scanner.energy_be_frag¶

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

Compute the BEn fragment energy

Parameters:

mol (object) – Molecule object defining the geometry, basis, charge, and spin.
energy_args (BEArgs, optional) – User defined arguments for BE calculation.
fd_info (FDinfo, optional) – Finite difference metadata describing the displacement relative to the current reference geometry.

Returns:

Converged BE fragment energy in Hartree

Return type:

float