Re: Can a DynMat calculation for an isolated molecule be done?Can a DynMat calculation for an isolated molecule be done?
Posted: Fri Jul 05, 2019 1:57 pm
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.
When you calculate the zero point energy, remember to remove the 6 near-zero modes, corresponding to translation and rotation.