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chowdhry Feb27-12 05:41 PM

Energy Cut off(s) in Gaussian 09 PBC calculations
Hello Everyone,

I am a PhD student working in the field of mineral and material processing. One part of my project involves use of DFT calculations to study adsorption of small to mid sized molecules on mineral crystals.

I am using Gaussian 09 simulation package and currently I am in the starting stage of modeling my crystal lattice. I believe that it is always important to mention k points and energy cut offs used in one's calculations and to find the optimum values for both in the start of any such calculations

But I couldn't find how I can vary the cutoff energy for a PBC calculation in Gaussian 09.

If some body can help me in this I would be highly obliged. Also, if anyone know the default energy cut off Gaussian 09 uses please let me know.


cgk Mar2-12 01:27 PM

Re: Energy Cut off(s) in Gaussian 09 PBC calculations
Gaussian does not use plane waves to expand crystal orbitals, but Gauss-type orbitals. Gauss orbitals do not have energy cutoffs.

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