Minimum Energy Crossing Point¶

The Minimum Energy Crossing Point (MECP) is the lowest point where two potential energy surfaces cross. These two potential energy surfaces can be any two orthogonal states. The situation for different spin states is implemented in the GUI, which takes the current state and the next spin state, e.g. singlet and triplet. This can be used to find the most likely location for a spin forbidden chemical reaction.

The model menu in ADFinput has the option to calculate the MECP. The same convergence criteria as for ADF is used for the MECP optimization.