MolecularChemistryResult

class MolecularChemistryResult(a_dict=None)

Molecular chemistry Result

Energies are in Hartree and dipole moments in A.U unless otherwise stated.

Attributes

MolecularChemistryResult.algorithm_result	Returns raw algorithm result
MolecularChemistryResult.hartree_fock_energy	Returns Hartree-Fock energy
MolecularChemistryResult.nuclear_dipole_moment	Returns nuclear dipole moment X,Y,Z components in A.U when available from driver
MolecularChemistryResult.nuclear_repulsion_energy	Returns nuclear repulsion energy when available from driver

Methods

MolecularChemistryResult.__getitem__(key)
MolecularChemistryResult.__len__()
MolecularChemistryResult.clear()	rtype None
MolecularChemistryResult.combine(result)	Any property from the argument that exists in the receiver is updated.
MolecularChemistryResult.copy()
MolecularChemistryResult.fromkeys(iterable)
MolecularChemistryResult.get(k[,d])
MolecularChemistryResult.items()
MolecularChemistryResult.keys()
MolecularChemistryResult.pop(key[, default])	If key is not found, d is returned if given, otherwise KeyError is raised.
MolecularChemistryResult.popitem()	as a 2-tuple; but raise KeyError if D is empty.
MolecularChemistryResult.setdefault(k[,d])
MolecularChemistryResult.update(*args, **kwargs)	If E present and has a .keys() method, does: for k in E: D[k] = E[k] If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v In either case, this is followed by: for k, v in F.items(): D[k] = v
MolecularChemistryResult.values()
MolecularChemistryResult.__len__()
MolecularChemistryResult.__getitem__(key)