Function to create atomic rings with n_atoms.
openfermion.chem.make_atomic_ring(
n_atoms,
spacing,
basis,
atom_type='H',
charge=0,
filename=''
)
Note that basic geometry suggests that for spacing L between atoms
the radius of the ring should be L / (2 * cos (pi / 2 - theta / 2))
Args |
n_atoms
|
Integer, the number of atoms in the ring.
|
spacing
|
The spacing between atoms in the ring in Angstroms.
|
basis
|
The basis in which to perform the calculation.
|
atom_type
|
String, the atomic symbol of the element in the ring.
this defaults to 'H' for Hydrogen.
|
charge
|
An integer giving the total molecular charge. Defaults to 0.
|
filename
|
An optional string to give a filename for the molecule.
|
Returns |
molecule
|
A an instance of the MolecularData class.
|