[Wien] how to simulate the energy of Oxygen molecule

[Gavin Abo]

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000882.html

On 9/20/2017 4:44 AM, shamik chakrabarti wrote:
> Dear wien2k users,
>
>                         How to simulate the ground state energy of 
> Oxygen molecule (O2) in wien2k?..We can create a 20 Angstorm unit cell 
> & put an oxygen atom at the centre, but then in which position another 
> oxygen atom can sit?
>
> Thanks in advance.
>
> with regards,
>
> -- 
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170922/18c224f4/attachment.html>