to prepare the MODECAR for a bond rotation TS

Vasp transition state theory tools

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hakuna
Posts: 54
Joined: Sat Oct 29, 2005 12:52 am

to prepare the MODECAR for a bond rotation TS

Post by hakuna »

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.
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POSCAR.rar
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graeme
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Re: to prepare the MODECAR for a bond rotation TS

Post by graeme »

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.

hakuna
Posts: 54
Joined: Sat Oct 29, 2005 12:52 am

Re: to prepare the MODECAR for a bond rotation TS

Post by hakuna »

thank you for the suggestion

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