[ase-users] Geometries of G2-1 test set

[Jens Jørgen Mortensen]

On 10/9/20 10:03 PM, Sharma, Abhiraj via ase-users wrote:
> Hello,
> 
> I am a PhD student in Georgia Institute of Technology. Recently, I have 
> come across some properites of G2 test set in a paper 
> https://doi.org/10.1063/1.473182. In order to verfiy the results, I 
> wanted to run the systems myself for which I thought of using ASE to get 
> the geometries. I got to know of a repository 
> https://gitlab.com/ase/ase/-/blob/master/ase/collections/g2.json which 
> has geometries of molecules in this test set. I just want to check if 
> the values in the repository are standard values used in papers/tests 
> and by what method are these values obtained?

I believe these are the MP2 optimized geometries.  There are some more 
details here:

     https://gitlab.com/ase/ase/-/blob/master/ase/data/g2.py
     https://wiki.fysik.dtu.dk/ase/ase/collections.html

Jens Jørgen

> Many thanks!
> 
> 
> 
> 
> Sincerely,
> 
> Abhiraj Sharma
> 
> 
> PhD. Student
> 
> School of Civil and Environmental Engineering
> 
> Georgia Institute of Technology
> 
> 
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