This container is designed for advanced users of PSI4, a quantum chemistry software. It incorporates GPU acceleration through QC3 GPU support, specifically for two-electron integrals and their first derivatives in Hartree-Fock (HF) and Density Functional Theory (DFT) calculations. However, it’s worth noting that utilizing the GPU acceleration is most beneficial for larger molecules with a basis set size exceeding Nbasis = 1000. This container is tailored to expert PSI4 users who are working on complex and computationally demanding quantum chemistry simulations.