Why does Gaussian09 arrive at two geometries for one TS differing in 2*10-6 a.u. in E when convergence to 10-9 a.u. in E and opt=tight is required?

We arrived at this when using the driving approach, after finding two close breaks in energy profile. We started optimizations to TS from structures closest to each of these two breaks and arrived...

01 April 2016 6,630 3 View