Minimum Energy Crossing PointΒΆ

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. SCM gratefully acknowledges Professor Jeremy Harvey for the initial MECP code.

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