Posted by Roland Lindh on February 10, 2006 at 13:07:39:
In Reply to: MEP calculation posted by Takao Kobayashi on February 10, 2006 at 10:26:11:
Dear Takao,
the minimum energy path is established in the following way.
1) We start from a TS or from a point on the FC region on an excited state surface.
2) Around this point we place a hypersurface (with a rather small radius).
3) We now minimize the energy on this surface.
4) If we got an energy increase we stop. If not the new point is the start for yet another optimization and we proceed to 2).
In the limit that the radius of the hypersphere goes to zero the computed path will be the exact reaction path.
-roland