While experimental laboratories contribute significantly to scientific research, the forefront of chemical exploration relies on ab-initio simulations to attain profound insights into complex chemical processes. Many of these simulations, however, come with substantial computational demands and require Figure : a building a 3D structure of the molecule from a SMILES string using Open Babel, b searching for the lowest-energy conformer using the crest package, c optimizing the ground state structure and calculating the corresponding Hessian of the lowest-energy conformer using the xTB-GFN2 semi-empirical Hamiltonian, d evaluating the ground and excited state energies and gradient of both singlet and triplet states at the time-dependent DFT level using ORCA, e determining the vibrationally coupled absorption and emission spectra using the vertical gradient approximation and f computing a proxy for lasing properties. specialized external computational facilities for execution. The need for simulations in chemical exploration to improve the quality and efficiency of research makes it crucial to equip ChemOS 2.0 with a dedicated unit capable of handling such chemical simulations.