How to get the minimum energy path?

Vasp transition state theory tools

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kxshan
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Joined: Fri Oct 19, 2007 8:39 am

How to get the minimum energy path?

Post by kxshan »

dear sir
i have got the saddle point using dimer method. how to get the minimum energy path?
graeme
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Re: How to get the minimum energy path?

Post by graeme »

You can minimize from two points displaced along the negative mode from the saddle point. The dimmins.pl script can be used to generate these configurations. Using a conservative optimizers (quick-min, for example) with a small MaxMove will give you more resolution along the path, if that's what you want.
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