A spin-adapted linear response theory in a coupled-cluster framework for direct calculation of spin-allowed and spin-forbidden transition energies
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A coupled cluster calculation of the spectrum of urea
2001, Chemical Physics LettersCitation Excerpt :In particular, the linear response function represents the frequency-dependent polarizability tensor, its poles and residues being, respectively, the excitation energies and transition moments from the reference state to excited states [11,12]. Linear response functions have been derived and implemented for SCF [13], MCSCF [14], SOPPA [15] and CC [16–21] wave functions among others. Since the first derivation of the coupled cluster linear response (CCLR) function by Monkhost [16], a variety of different derivations and implementations have been proposed.
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1999, Advances in Quantum ChemistryApplication of relativistic coupled cluster linear response theory to helium-like ions embedded in plasma environment
2011, Journal of Physics B: Atomic, Molecular and Optical PhysicsA non-Dyson third-order approximation scheme for the electron propagator
1998, Journal of Chemical PhysicsA correctly scaling rigorously spin-adapted and spin-complete open-shell CCSD implementation for arbitrary high-spin states
2022, Journal of Chemical Physics
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Currently at the Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, USA.
Copyright © 1982 Published by Elsevier B.V.