Hello,
It is obvious that gaussian 09 and gauss view 5 softwards are used for optimisation and theoretical study of organic material and composites. Is it possible to use this softward to study inorganic compound like pervoskite or inorganic semiconductor.
Thanks for any explanation
If you only have Gaussian 09 available, you can use it to study inorganic materials - you just need to make sure that, of the many options, you use a method and a basis set appropriate for your material. I use Gaussian to study metal complexes. For first row transition metals, there are quite a few basis sets available. For 2nd and 3rd row, especially 3rd, you may need to use pseudopotentials.
Use Gaussian to study materials like you describe isn’t possible at least in a practical way. If you desire perform simulation of crystalline bulk materials or surface you have to take in account that much of the properties of the materials become from their extension. So if you use the methods implemented on Gaussian you have to use huge quantities of atoms and the computational cost is massive.
To describe materials or surface is better use for example plane wave DFT. This is DFT but use periodic function in the basis sets (Gaussian and others programs implement gaussian function on the “normal” DFT). This allows you describe a cell of you material and this cell it repeats himself through the space. So in this way you can describe inorganic semiconductors or perovskites.
To implement plane wave DFT you can use Quantum Expresso or Viena Ab-initio Simulation Package, among others. I hope this information would be useful for you, but you can found more info into questions posted before on this forum. You only have to search plane wave DFT and you can access to recommendations from experts on the subject (at least people that know much more than me). Regards.
Juan
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