Author Topic: Can cosmo break symmetry?  (Read 4826 times)

resofidentity

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Can cosmo break symmetry?
« on: April 22, 2012, 07:42:02 pm »
Hello,

I have a complex which has point group C3 symmetry. After optimization  and $les check, I wanted to optimize it with cosmo on. I wonder now if there is any general statement possible about if COSMO can break the minimum structure symmetry?

best regards
  R

Arnim

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Re: Can cosmo break symmetry?
« Reply #1 on: April 24, 2012, 12:02:07 pm »
Hi,

in principle, the minima in the gas phase and in the COSMO phase can look completely different. So, the symmetry might indeed break.

Best wishes,

Arnim

Ian K

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Re: Can cosmo break symmetry?
« Reply #2 on: April 24, 2012, 04:36:43 pm »
As a follow-on to this (and possibly what resofidentity wanted to know in the first place) - I know if you construct the molecule symmetrically and run the calculation with the full symmetry, Turbomole will not break the symmetry. But is this also true when the COSMO charge field is included - i.e. is the COSMO charge set also symmetric by construction?

And if not, could this cause symmetry breaking, or will rdgrad/grad or statpt/relax not allow it?

Arnim

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Re: Can cosmo break symmetry?
« Reply #3 on: April 26, 2012, 11:24:44 am »
Ah, ok. I didn't understand it in that way.
If you apply a certain symmetry and optimize a structure, Turbomole will not change the  symmetry. No matter, if COSMO is used or not.

Arnim