Method and system for computationally estimating transition geometry between reactant and product structures

摘要

A method of estimating transition state energies includes minimizing a sum involving computed atomic coordinates and interatomic distances. For periodic systems, terms of the sum are weighted according to the unit cell in which different atoms reside. For these periodic systems, the sum may be truncated by not including terms corresponding to atom pairs which have a separation distance which is greater than a threshold amount.