UT theoretical chemistry code forum

Hi,
I use dimer method to calculate a piont based on CI-neb, and this is some results in DIMCAR. I wound to know is it reasonable? And drotmax=4 can infect this calculation?
Step Force Torque Energy Curvature Angle
1 6.13578 7.09570 -323.59944 -1.51994 49.60355
1 6.13578 26.21879 -323.59944 -9.94492 55.56922
1 6.13578 17.20026 -323.59944 -15.30149 45.23346
1 6.13578 13.39734 -323.59944 -16.27202 8.58474
2 3.15391 13.58353 -323.85166 -15.87978 12.77411
2 3.15391 13.08753 -323.85166 -15.78155 -1.83369
2 3.15391 13.14284 -323.85166 -15.79136 0.28024
2 3.15391 13.13431 -323.85166 -15.79014 0.04256
3 3.55715 12.56210 -324.16634 -14.19174 -1.42194
3 3.55715 12.56266 -324.16634 -14.28311 -0.34704
3 3.55715 12.57259 -324.16634 -14.28332 -0.02553
3 3.55715 12.57333 -324.16634 -14.28318 -0.00142

thanks

This calculation is looking pretty good for a start. There is a negative curvature mode, and the dimer has stopped rotating (the angle is small). But it is not converged to the saddle yet since the force is high.

You can see that there are four rotations per translation and the curvature lowers during these rotations. Lowering DROTMAX will speed things up now that the negative mode is identified. In fact, using DROTMAX=1 should be sufficient.