How to optimize the supercell (4x2) of rutile crystal structure TiO2 (110) by Gaussian 16?

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...

29 November 2020 4,303 3 View