Author Topic: TMole Scan Problem  (Read 9320 times)


  • Jr. Member
  • **
  • Posts: 21
  • Karma: +0/-0
TMole Scan Problem
« on: June 30, 2009, 11:45:55 AM »

I am trying to do a scan with Tmole using a dummy atom. The distance that changes is the distance of from the dummy atom.
I have read the post titled "Dummy atom" but that's not my case!

In my case the scan finishes without any errors but although there are different directories for the distance e.g. S2.0 S2.1 etc.
all the energies converge to the EXACT same energy!!!!
The reason.....all the coord and coord.zmat files are the same, meaning that it calculates the energy every time at the exact
same geometry

What can be wrong???


UPDATE: I substituted the dummy atom with a Lithium atom
and the same thing happened. The same energy was found for all the different distances.....
So probably there is a problem in changing the distane. What do you thing?
I know that in general it works but for this speicfic system it doesn't.... Any reason why it should not work for a ring and the atom on the center?
« Last Edit: June 30, 2009, 12:03:14 PM by idet2 »