hi, all.
There is something strange in the result of nebef.pl (the job is still running):
0 0.04159500 -231.06981300 0.00000000
1 0.23912800 -231.07645400 -0.00664100
2 0.23042000 -230.95153200 0.11828100
3 1.05036100 -230.03184200 1.03797100
4 0.99902100 -230.30845200 0.76136100
5 1.97383600 -230.79719400 0.27261900
6 0.04967600 -230.73524100 0.33457200
Here, the energy of image 1 is a little lower than the reactant (image 0), but their geometries are quite same. The energy difference is so slight. Can we ignore it? Any suggestion? Many thanks!
the nebef.pl result
Moderator: moderators
Re: the nebef.pl result
i think u might have a metastable state here. try to do single geometry calculation using image 1