Available spectroscopies
- UV/Vis and/or X-ray electron absorption (EAS)
- UV/Vis and/or X-ray electronic circular dichroism (ECD)
Documentation on the real-time time-dependent self-consistent field (RT-TDSCF) electron dynamics calculation of molecular properties.
Available spectroscopies
Hamiltonians
DFT non-collinear functionals
Reference wave function models
Equation-of-motion solvers
External electric field models
Integral evaluation techniques
Additional features
M. Repisky, L. Konecny, M. Kadek, S. Komorovsky, O. L. Malkin, V. G. Malkin, and K. Ruud
Excitation energies from real-time propagation of the four-component Dirac-Kohn-Sham equation
J. Chem. Theory Comput. 11, 980–991 (2015)
M. Kadek, L. Konecny, B. Gao, M. Repisky, and K. Ruud
X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix
Phys. Chem. Chem. Phys. 17, 22566–22570 (2015)
L. Konecny, M. Kadek, S. Komorovsky, O. L. Malkina, K. Ruud, and M. Repisky
Acceleration of relativistic electron dynamics by means of X2C transformation: application to the calculation of nonlinear optical properties
J. Chem. Theory Comput. 12, 5823–5833 (2016)
L. Konecny, M. Kadek, S. Komorovsky, K. Ruud, and M. Repisky
Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies
J. Chem. Phys. 149, 204104 (2018)
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)