I need to calculate the minimum energy path for elementary reaction steps using DMol3. Using Nudge Elastic Band (NEB) method how can I do it? How can I apply this method? If anybody suggests, will be accepted greatly.
I need to calculate the minimum energy path for elementary reaction steps using DMol3. Using Nudge Elastic Band (NEB) method how can I do it? How can I apply this method? If anybody suggests, will be accepted greatly.
