quemb.molbe.scanner.energy_hf¶

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

Compute the restricted Hartree-Fock total energy

Parameters:

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

Returns:

Converged RHF total energy in Hartree

Return type:

float