Data for quarterthiophene-fullerene (4T: C60) organic interface calculations in Octopus organized as follows: run --> countains Octopus input scripts sumcharge. py --> python script to sum partial charge on fullerene toc alculate the charge-transfer geo-pbc. xyz --> relaxed geometry of quarterthiophene-fullerene dimer (4T: C60) using periodic boundary conditions distances. zip --> contains data about distance between 4T and C60 as a function of time and with respect to different laser pulse intensities populations. zip --> contains time-dependent populations of the relevant molecular orbitals of 4T: C60 with respect to different laser pulse intensities densities. zip --> contains time-dependent electronic density of 4T: C60 with respect to different laser pulse intensities charges. zip --> contains the partial (summed) charge (using bader charge analysis) on the fullerene (C60) molecule as a function of time and with respect to different laser pulse intensities tdksₒrbXXXX₁0fs₁123eV --> contains cube volumetric data of the time-dependent Kohn-Sham moleular orbitals calculated at different times and laser intensities
Michele Guerrini (Thu,) studied this question.