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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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