PBC Development in Q-Chem - 2024 Wormit Award

YouTube·Computational Chemistry

Explore the latest advancements in periodic boundary conditions (PBC) development for Q-Chem software in this award webinar featuring Adam Rettig, the 2024 Wormit Award winner. Dive into the world of computational chemistry as Rettig discusses the growing importance of atom-centered Gaussian type orbitals (GTOs) in studying periodic systems. Learn about Q-Chem's PBC package (QCPBC) and its ability to apply decades of GTO-based features to periodic systems. Discover recent improvements in QCPBC, including hybrid DFT speedup through density fitting and MPI parallelization of core routines. Gain insights into ongoing development directions and examine practical examples of QCPBC inputs to understand the package's current capabilities.