the nebef.pl result
Posted: Thu Dec 16, 2010 8:08 am
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!
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!