No barrier
Posted: Mon May 30, 2011 4:20 am
Hi dear all,
I did an optimization for two system (0 and 4) and then I tried to find the TS.
my Cl-NEB results shows that there is no energy barrier for my system:
0 0.00000000 -236.60191700 0.00000000
1 0.01469700 -236.32975100 0.27216600
2 0.02330600 -236.33752500 0.26439200
3 0.03650600 -236.36146900 0.24044800
4 0.00000000 -236.19903000 0.40288700
IF Cl-NEB results are correct, so why after optimization of 0 and 4 their energies are not the same? Should I use more images?
Tnx
I did an optimization for two system (0 and 4) and then I tried to find the TS.
my Cl-NEB results shows that there is no energy barrier for my system:
0 0.00000000 -236.60191700 0.00000000
1 0.01469700 -236.32975100 0.27216600
2 0.02330600 -236.33752500 0.26439200
3 0.03650600 -236.36146900 0.24044800
4 0.00000000 -236.19903000 0.40288700
IF Cl-NEB results are correct, so why after optimization of 0 and 4 their energies are not the same? Should I use more images?
Tnx