I would like to decide whether a given internal coordinate (angle or dihedral angle) is totally symmetric, i.e., E(y1,y2,...,yi+delta,y[3N-5/6])=E(y1,y2,...,yi-delta,y[3N-5/6]) for any delta, where E is the total electronic energy, y1,y2,...,y[3N-5/6] are the internal coordinates, and yi is the selected coordinate. Is there any chance to prove that yi is totally symmetric by using only the molecular structure?

More Roland Tóbiás's questions See All
Similar questions and discussions