Efficient global representations of potential energy functions: trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics.

Multiconfiguration molecular mechanics (MCMM) was previously applied to calculate potential energies, gradients, and Hessians along a reaction path and in the large-curvature tunneling swath, and it was shown that one could calculate variational transition state theory rate constants with optimized multidimensional tunneling without requiring more than a… CONTINUE READING