Is the size of the box important for the case of molecule calculations? However, increasing the box leads to more RAM usage.
Thank you in advance
You could check the exaples in your elk directory. You are going to see C60 example. C60 is also a molecule. You could check that fcc box is a good choice for molecule calculations. Of course to be able to avoid having interaction between image molecules in your calculations, you should use big boxes. The size of the box depends on the size of your molecule.
I hope this helps.
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