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openfermion.chem.name_molecule

Function to name molecules.

geometry A list of tuples giving the coordinates of each atom. example is [('H', (0, 0, 0)), ('H', (0, 0, 0.7414))]. Distances in angstrom. Use atomic symbols to specify atoms.
basis A string giving the basis set. An example is 'cc-pvtz'.
multiplicity An integer giving the spin multiplicity.
charge An integer giving the total molecular charge.
description A string giving a description. As an example, for dimers a likely description is the bond length (e.g. 0.7414).

name A string giving the name of the instance.

MoleculeNameError If spin multiplicity is not valid.