UT theoretical chemistry code forum

Hi everybody,

Should I include the energies of the initial and final stable states when plotting the curve of minimum energy path? Sometimes the curve will not smooth at the two ends if the initial and final energies are included.

Thanks a lot

Yes, if something is not smooth around the endpoints, you should figure out why. For example, make sure that you used exactly the same calculation parameters at the endpoints. Also, if the MEP dips down to a lower energy between an endpoint and the first moving image, make sure that the endpoint is fully minimized. This is particularly important when calculating barriers.

Thanks very much, graeme.