A unified formalism of Jahn-Teller and pseudo-Jahn-Teller Hamiltonians.

James' paper has just been accepted by J. Chem. Theory Comput. We derived a unified formalism of Jahn-Teller, pseudo-Jahn-Teller, and Renner-Teller Hamiltonians for all axial symmetries. The formalism has been incorporated in the a Python program, VHEGEN2.0. Henceforth, all expansion formulas of vibronic Hamiltonian operators for axial symmetries, from C1 to D∞h, can be generated by the program in a black-box manner. VHEGEN2.0 also interfaces the term-by-term expansions to MCTDH operator and input files. "This is a remarkable result and a milestone in JT theory," the reviewer said. Congratulations to James!