[Wien] how to calculate the energy of single molecule(i.e. O2)?

[Torsten Andersen]

Dear Hongxia,

a "single molecule" is not possible to calculate with Wien. You will 
always get a lattice of molecules. What you can do, however, is to build 
a molecule in a big unit cell (with lots of vacuum), and increase the 
amount of vacuum until the total energy no longer changes as a function 
of the vacuum. But if this will give you a useful value, I don't know.

Maybe you should try a real-space code instead (there are several 
CI-type codes on the market)?

Best regards,
Torsten Andersen.

yxl at email.jlu.edu.cn wrote:
> Thank you for your attention ,but i just want to calculate the energy of a single molecule,not gas. 
> who knows the method ,i'll be appriciated for your answer.
> yours sincerely,
> hongxia
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/