UT theoretical chemistry code forum

Hi, dear all!
if we try to search a TS for bond rotation, how to prepare the MODECAR file to invoke DIMMER run?

i added the IS(0POSCAR) and FS(6POSCAR) POSCAR file, the story is the C-O bond rotation with the O-H bond pointing from down to upward , i use the structure with O-H bond parallel to the surface as the initial TS and try to optimize the TS using the DIMMER method.

If you have an NEB calculation (even a rough one) you can use our neb2dim.pl script to generate a dimer calculation with a MODECAR file aligned along the reaction coordinate at the interpolated saddle position.

thank you for the suggestion