Questions about a system of molecules

Conrad cjohns... at qub.ac.uk
Wed Aug 17 12:26:27 CEST 2016



On Sunday, August 14, 2016 at 5:01:51 PM UTC+1, Gary wrote:
>
> Hi Conrad,
>
> Thanks so much for the reply. By retaining the configuration, I do mean 
> keeping the symmetry. I currently have a submitted job with the outer atoms 
> of the configuration fixed, and I will see the result.
>
> This issue with the field is not only found in the charge -1 case, but 
> also in the charge 0 case. In that case, there is not an unpaired charge, 
> but the field is once again concentrated on one of the molecules, but this 
> time on the upper side molecule. 
>
> And unfortunately, the system I am using only has CP2K 2.2 working. I will 
> try and find a way to use more recent versions.
>
> I also tried submitting another job, but with a differet basis set. I have 
> seen in the forum that the basis used can have huge effects on the final 
> converged result. I am going to try with DVZP-MOLOPT-SR-GTH. Would this 
> make sense for a system like this? 
>
> Thanks,
>
> Gary
>
>
It's always worth converging aspects like basis. The MOLOPT sets are 
considered to be superior, so they're certainly worth trying. They're more 
expensive though, as they add some diffuse functions. 

Best wishes,
Conrad


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