[Wien] Fwd: how to simulate the energy of Oxygen molecule

[shamik chakrabarti]

---------- Forwarded message ----------
From: shamik chakrabarti <shamikphy at gmail.com>
Date: Fri, Sep 22, 2017 at 3:42 PM
Subject: Re: [Wien] how to simulate the energy of Oxygen molecule
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>


Dear Gavin,

             Thank you for your response. By following the advice given in
the link, I have prepared the O2 cell. I am sending the struct file & the
image (generated in vesta) of the structure herewith this mail. I have
replace z by 1.208/2 where 1.208 is the bond length of O2 (O-O distance)
molecule. Please look at the structure & advice if the structure is correct
or not.

with regards,

On Fri, Sep 22, 2017 at 1:18 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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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>


-- 
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



-- 
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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