exatomic.interfaces.cclib module

Interface to cclib 

exatomic.interfaces.cclib.universe_from_cclib(ccobj)[source]

exatomic.interfaces.cclib.parse_ccobj_atom(data)[source]: Gets atom table information from ccobj.

exatomic.interfaces.cclib.parse_ccobj_orbital(data)[source]

exatomic.interfaces.cclib.parse_ccobj_momatrix(data)[source]

exatomic.interfaces.cclib.parse_ccobj_basis_set_order(data, code='gaussian')[source]: Gets basis set information from ccobj. currently only works for Gaussian basis set formats.

exatomic.interfaces.cclib.parse_ccobj_gaussian_basis_set(data, code='gaussian')[source]