Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes

An overview is given on three steps toward developing a more general, practical algorithm for calculating diabatic states. First, a strategy to apply the diabatization procedure to construct global diabatic PESs for multiarrangement reaction systems is provided. Second, criteria are given to check the validity of the scheme for problems involving rearrangements. Third, the method is extended to include dynamical correlation.