rattle and shake for organometallic compound?

Jörg Saßmannshausen j.sassma... at ucl.ac.uk
Sun Oct 13 13:15:17 UTC 2013

Dear all,

I would like to optimise the geometry of a cationic organometallic compound 
(Al) and its anion, so I have a anion-cation interaction without any solvent. 
As one can imagine, there are a number of possible relative coordinations of 
these two molecules in the box. 

Thus, I thought I give it a good shake and use the rattle and shake approach.
However, I got the impression from the test files that this is only possible at 
the force field level of theory, i.e FIST in cp2k. Is my assumption correct 
here or do I miss out something?

I remember in the excellent tutorial which I have done ages ago we were using 
that method to optimise a solute cloud of water around something. However, 
unfortunately I cannot find these input files any more. :-(

So, the question is: can you do rattle and shake on an organometallic compound 
with Al as the metal? Once I got an approximate global minimum I can use that 
structrue for my DFT calculation.

I hope it makes sense what I am asking for. 

All the best from a cold and wet London!


Jörg Saßmannshausen
University College London
Department of Chemistry
Gordon Street

email: j.sassma... at ucl.ac.uk
web: http://sassy.formativ.net

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