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physics.chem-ph2022★ 7 cited
A Laboratory Frame Density Matrix for Ultrafast Quantum Molecular Dynamics
Margaret Gregory, Simon Neville, Michael Schuurman +1
In most cases the ultrafast dynamics of resonantly excited molecules are considered, and almost always computed in the molecular frame, while experiments are carried out in the lab…
physics.chem-ph2022★ 16 cited
A perturbative approximation to DFT/MRCI: DFT/MRCI(2)
Simon P. Neville, Michael S. Schuurman
We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2),…