S erenity : A subsystem quantum chemistry program

We present the new quantum chemistry program S erenity . It implements a wide variety of functionalities with a focus on subsystem methodology. The modular code structure in combination with publicly available external tools and particular design concepts ensures extensibility and robustness with a focus on the needs of a subsystem program. Several important features of the program are exemplified with sample calculations with subsystem density‐functional theory, potential reconstruction techniques, a projection‐based embedding approach and combinations thereof with geometry optimization, semi‐numerical frequency calculations and linear‐response time‐dependent density‐functional theory. © 2018 Wiley Periodicals, Inc.