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quant-ph2022★ 6 cited
Orthogonally Constrained Orbital Optimization: assessing changes of optimal orbitals for orthogonal multi-reference states
Saad Yalouz, Vincent Robert
The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogo…
quant-ph2022★ 1 cited
Modifications of Tanabe-Sugano d diagram induced by radical ligand field: ab initio inspection of a Fe(II)-verdazyl molecular complex
Pablo Roseiro, Saad Yalouz, David J. R. Brook +2
Quantum entanglement between the spin states of a metal centre and radical ligands is suggested in an iron(II) [Fe(dipyvd)] compound (dipyvd = 1-isopropyl-3,5-dipyridil-…