UT theoretical chemistry code forum

As a temporary workaround, one can make a Python script that looks for the dimer method information printed to OUTCAR. The mode direction can be extracted by subtracting the coordinates of the two geometries used for the finite-difference curvature calculation, i.e. the first two geometries for each ...

So far I have had great success with the dimer method, but with one exception: when I restart dimer calculations, the first torques and curvatures are significantly larger than the last iteration from the prior calculation. Restarted dimer calculations typically rotate by about 20-30 degrees for the ...