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.
to prepare the MODECAR for a bond rotation TS
Moderator: moderators
to prepare the MODECAR for a bond rotation TS
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- POSCAR.rar
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Re: to prepare the MODECAR for a bond rotation TS
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.
Re: to prepare the MODECAR for a bond rotation TS
thank you for the suggestion