openfermion.chem.name_molecule

Function to name molecules.

Main aliases

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.

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Last updated 2024-04-26 UTC.

Args