votca-xtp

• excited state properties via GW-BSE
• spectra using QM/MM in conjunction with excited state treatment via GW-BSE
• energetic disorder for electrons/holes and excitions via QM/MM or fast MM/MM multipole methods
• electron and hole mobilities using electronic couplings and kinetic Monte-Carlo
• electron, hole, singlet and triplet diffusion constants using electronic couplings and kinetic Monte-Carlo

VOTCA is a software package which focuses on the analysis of molecular dynamics data, the development of systematic coarse-graining techniques as well as methods used for simulating microscopic charge (and exciton) transport in disordered semiconductors.VOTCA contains the packages CSG, which provides coarse graining routines and XTP, which allows to extract electronic properties from MD calculations