[Wien] how to simulate the energy of Oxygen molecule

[shamik chakrabarti]

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
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