Method and system for computationally estimating transition...

Details Method and system for computationally estimating transition... Method and system for computationally estimating transition...

G - Physics

06

F

G06F 17/00 (2006.01) G01N 33/48 (2006.01) G01N 33/50 (2006.01) G06F 17/10 (2006.01) G06F 19/00 (2006.01) G06G 7/48 (2006.01) G06G 7/58 (2006.01)

Patent

CA 2431474

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.

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