UT theoretical chemistry code forum

In the page http://theory.cm.utexas.edu/vtsttools/dimer/

It suggests to incease the finite difference distance DNdR to 0.01 to make the Torque drop systematically as the dimer rotates.

I can not find any DNdR in the OUTCAR file. Does it mean DdR (the dimer separation)?

In my dimer run, the Angle can been lowered to 0.x within DRotMax (= 5), but the Torque is keeping as 3 ~4.

You are right, it should be DdR. I'll fix it now.

Increasing the dimer separation should not affect convergence. I should be left at a finite difference between 0.01 and 0.001 Ang so that curvatures are calculated accurately within the harmonic region.

When I set the DdR to 0.01, the Torque decreases to a much small value around 1 drastically, with a minus curvature.

Everything seems to be going well.