rmgpy.qm.qmdata

class rmgpy.qm.qmdata.QMData(groundStateDegeneracy=-1, numberOfAtoms=None, stericEnergy=None, molecularMass=None, energy=0, atomicNumbers=None, rotationalConstants=None, atomCoords=None, frequencies=None, source=None)

General class for data extracted from a QM calculation

groundStateDegeneracy = None

Electronic ground state degeneracy in RMG taken as number of radicals +1

numberOfAtoms = None

Number of atoms.