BAND calculation with 16 frames

Jörg Saßmannshausen j.sassma... at
Tue Aug 20 22:30:54 UTC 2013

Dear all,

I am in the process of setting up a BAND calculation with 16 frames.
Each frame got 82 atoms and if I recall it correctly I need to have the 
cartesian coordinates in all frames in the same order. I assume that is still 
correct? As this is a rather large molecule, doing it manually is a bit 
cumbersome. I have tried to use GaussView for that but but it appears I need a 
larger screen to get all 16 molecules in one window. :-(
Is there a better program to do that task?

Also, I want to investigate a dissociation reaction, i.e.:

A-B ---> A      B

Due to the flexibility of the molecules A and B, the forward reaction might be 
different from the reverse reaction. Is there a way to influence that when I am 
doing the BAND? 
I got the frames generated by pulling (pushing) A and B apart (together) so I 
know the geometry is optimised here. I am doing steps of 0.3 A so that should 
be ok as well (I hope). So, if I am using the optimised geometries for the 
forward and reverse reaction I should be able to get what I am expecting or is 
there something else which I need to bear in mind?

I hope that makes sense to you.

All the best from London!

Jörg Saßmannshausen
University College London
Department of Chemistry
Gordon Street

email: j.sassma... at

Please avoid sending me Word or PowerPoint attachments.

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