[Wien] Total energy of molecular H2

[Gavin Abo]

Below are reference links on H2 molecule calculations using WIEN2k:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01274.html
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08114.html
http://arxiv.org/abs/mtrl-th/9511002v1 [Comp. Phys. Commun. vol. 94, pp. 
31-48 (1996)]

On 6/15/2015 1:08 AM, shamik chakrabarti wrote:
>
> Dear wien2k users,
>
>                                We need to calculate the total energy 
> of H2 molecule. Is there any reference in which it has been done using 
> the code wien2k...or is there any guideline to do so?...
>
> Any response in this regard will be helpful for us.
>
> Thanks in advance,
>
> with regards,
> -- 
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA