A novel parameterization of a self-consistent charge density functional-based tight-binding scheme (SCC-DFTB) to characterize gold (Au)-water hybrid systems by developing new pair parameters for (Au, O, H-X where X = Au, O, H) using the DFTB module of Material Studio 2020 is introduced. To characterize Au-water systems within the DFTB framework, the derived parameters are systematically compared with DFT-DMOL3 and DFTB-AuOrg (existing library of DFTB) data for Au