Graphical user interface for an easy and reliable construction of input files to CP2K.

Creating input files to atomistic simulations and quantum chemical calculations in the CP2K software package can be a challenge. Here, we present a new graphical user interface to reduce the complexity of the work needed to run a CP2K calculation as well as the risk for making mistakes. The program is called CP2K Editor, and it provides a user-friendly interface for both new and experienced users.

Density Functional Theory Investigation on Boron Subphthalocyanine-Ferrocene Dyads.

Twelve dyad structures were investigated using time-dependent density functional theory (TD-DFT). The dyads are all functionalized boron subphthalocyanines (SubPcs), where the SubPc unit acts as an acceptor, and ferrocene was chosen as the donor. Both axial and peripheral functionalization was investigated using four different linker groups between the SubPc unit and the ferrocene unit.