Function to name molecules.
openfermion.chem.name_molecule(
geometry, basis, multiplicity, charge, description
)
Args |
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).
|
Returns |
name
|
A string giving the name of the instance.
|
Raises |
MoleculeNameError
|
If spin multiplicity is not valid.
|