I am doing structural optimization of the slab TiO2 (110) - (4x2 supercell) using Gaussian 16 (with PBC appproach) but because the structure is too large (96 atoms/supercell) the input files I used might not suitable.
"Input file:
%nproc=40
%mem=16gb
# PBEPBE/6-31g(d,p)/Auto SCF=Tight
# Opt
..."
Can anyone help me how to optimize this structure using Gaussian 16? The ideas/help giving suggestions, methodologies, model input files, basis sets are welcome. Kindly reply me here and also reach me at [email protected].
Although Gaussian is able to optimize a periodic system by PBC, however, I will suggest for such big systems, use software like VASP, Quantum Espresso, or Siesta (Or some other software). These are specifically designed for optimizing crystal structure and I think will be a better alternative than Gaussian for your particular problem. Some of them are also open source.
https://www.cup.uni-muenchen.de/ch/compchem/testindex.html
Hello, Check it for Gaussian. From my side, Check it through VASP.
I would recommend Quantum Espresso for your model. You can access online tutorials at QE web page.
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