UT theoretical chemistry code forum

Hello, I'm running dimers in simple cluster models.

I obtained converged outputs with the converged force, decreasing torque, and negative curvature.
However, the output angle on DIMCAR is still high (around 1).

The instruction of dimer mentioned that : If angle remains high(around 1), there are problems.

So, can i consider this configuration as a converged one or not?
Also, what kind of problmes occur if angle remains high?

I attached DIMCAR and will appreciate any advice.


Step Force Torque Energy Curvature Angle
1 0.23987 3.37148 -116.63233 -0.90260 7.18258
1 0.23987 2.65986 -116.63233 -1.06453 6.00844
1 0.23987 2.45582 -116.63233 -1.20281 5.78365
1 0.23987 1.97879 -116.63233 -1.19972 3.82492
2 0.17785 1.79968 -116.63287 -1.15632 4.72536
2 0.17785 1.32198 -116.63287 -1.25419 4.03604
2 0.17785 1.15061 -116.63287 -1.32154 1.92711
2 0.17785 0.56069 -116.63287 -1.35327 1.13611
3 0.17325 1.81071 -116.63392 -1.36663 3.46520
3 0.17325 1.41368 -116.63392 -1.46113 1.69577
3 0.17325 0.91136 -116.63392 -1.39015 1.27204
4 0.17325 --- -116.63392 --- ---

The angle is in degrees, so this is not particularly high near convergence.

You could certainly converge the entire calculation somewhat more. 0.01-0.05 would be a safer force criterion. If you did this, I expect the rotation of the dimer would also lower. But what you have is also just fine; I don't see any problem with it.