UV/Vis Absorption Spectroscopy with DR-TDDFT

Documentation on the molecular calculation of excitation energies and UV/Vis electronic absorption spectra (EAS) using relativistic damped-response time-dependent density functional theory (DR-TDDFT). In the current version of ReSpect, the methodology can be combined with the 1C, (e)amfX2C or 4C Hamiltonian and applied to closed-shell molecular systems.

Program Reference

M. Repisky, S. Komorovsky, M. Kadek, L. Konecny, U. Ekstrom, E. Malkin,
M. Kaupp, K. Ruud, O. L. Malkina, and V. G. Malkin
ReSpect: Relativistic spectroscopy DFT program package
J. Chem. Phys. 152, 184101 (2020)

Additional contributions from
R. Bast (AutoCMake), R. Di Remigio (PCMSolver), I. Malkin-Ondik (DKH2), and S. Knecht (MPI parallelization)