UT theoretical chemistry code forum

Hi!

I am doing research into plastic crystals, where anions exhibit rotational freedom. I want to use NEB to determine the energy barrier for such rotations. But nebmake.pl only interpolates linearly and therefore cannot imitate a rotation of a molecule. I tried to create intermediate images with nebmake.pl and nebavoid.pl but I am not satisfied with the results. Is there a nice way to create images for rotation? Thanks in advance!

Try using the IDPP method, which is on by default if you use the nebmake.py script.

Thanks for your quick answer! I am going through the scrips, but nebmake.py is not there. Where can I download the script?

it is the vtstscripts : https://theory.cm.utexas.edu/vtsttools/scripts.html (download the entire collection)