L Guru Prasad

Yes, Gaussian 09 can be used for nanomaterials, but with limitations. It supports DFT, TD-DFT, and cluster calculations, making it useful for small nanoclusters, quantum dots, and molecular fragments. However, it struggles with large-scale systems, periodic materials, and extended 2D structures due to computational cost and lack of efficient PBC implementation. For bulk nanomaterials, VASP, Quantum ESPRESSO, or CASTEP are better choices.

Thanks.

L Guru Prasad Yes, Gaussian 09 can be used for nanomaterials, particularly small nanoclusters, but it has limitations with larger systems due to computational constraints. To create input files, graphical interfaces like GaussView or Avogadro can assist in building and preparing structures for calculation.