[Wien] Modeling gas

[Peter Blaha]

The answer is "yes", you can.

But be aware that WIEN2k is a program for solids, so simulations of a 
isolated molecule (requires a big box, so that molecule-molecule 
interactions are negligible) are quite "expensive".

In addition, the "default"-Wien2k input parameters might not be optimal 
in all cases.

On 08/28/2013 10:51 AM, Ридный Ярослав Максимович wrote:
> Hi, I need to calculate the energy of dissolution.
> Whether it is possible to simulate the gas molecules (for example nitrogen)?
> Well if WIEN2k will describe the triple bonds?
> Thank you in advance Ridnyi Yaroslav.
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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