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
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