Z-Matrix Store

It would be handy to have a set of z-matrix molecules that are common for people to use and manipulate. Fair warning this will be removing cartesian coordinates within the dataset really soon.

First initialize the Package

from global_chem_extensions import GlobalChemExtensions

gc = GlobalChemExtensions().quantum_chemistry()

Fetch The ZMatrix Store Object

Code

store_object = gc.get_zmatrix_store()
store_contents = store_object.get_store()
print (store_contents)

Get Molecule

Fetch a molecule's zmatrix.

Code

store_object.get_molecule('benzene')

Output