Can a DynMat calculation for an isolated molecule be done?Can a DynMat calculation for an isolated molecule be done?

Vasp transition state theory tools

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graeme
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Re: Can a DynMat calculation for an isolated molecule be done?Can a DynMat calculation for an isolated molecule be done?

Post by graeme »

That is exactly right - but make sure to set NSW to 25. It may still work with a larger value, but I'm not sure.

When you calculate the zero point energy, remember to remove the 6 near-zero modes, corresponding to translation and rotation.
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