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
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