Input data for ONETEP calculations in 'Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: obtaining efficiency and accuracy with in situ optimised local orbitals'

摘要

The file contains all input files used to generate the data in the publication "Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: obtaining efficiency and accuracy with in situ optimised local orbitals" submitted to the Journal of Chemical Physics (JCP). The folder azobenzene/ contains input data necessary to reproduce Fig. 1 and Table 1. The folder bacteriochlorophyll/ contains data necessary to reproduce Fig. 2, Fig. 3, Fig 4 and Fig. 5. The folder linear_scaling_test contains data necessary to reproduce Fig. 6 and Fig 7. Furthermore, the folder bacteriochlorophyll/ also contains the raw excitation energy and oscillator strength data necessary to generate Fig. 4 and Fig 5. All calculations were performed using ONETEP Version 4.1.12.7