Non-Hermitian Multiconfiguration Molecular Mechanics

We present a new version of the multiconfiguration molecular mechanics (MCMM) algorithm for fitting potential energy surfaces of complex reactive systems. The main improvement consists in allowing the valence bond configuration interaction matrix to be non-Hermitian, which broadens the range of geometries over which the potential energy surface can be fit accurately. A second improvement is that the new algorithm has simpler gradients and Hessians and executes faster. The performance of the new algorithm is evaluated using the example of two model reactions.