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In the realm of photochemistry, the significance of double excitations (also known as doubly-excited states), where two electrons are concurrently elevated to higher energy levels, lies in their involvement in key electronic transitions essential in light-induced chemical reactions as well as their challenging nature from the computational theoretical chemistry point of view.
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S. Battaglia, I. F. Galván, and R. Lindh, “Multiconfigurational quantum chemistry: The CASPT2 method,” in Theoretical and Computational Photochemistry (Elsevier, 2023) pp. 135–162
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D. Jacquemin, F. Kossoski, F. Gam, M. Boggio-Pasqua, and P.-F. Loos, “Reference vertical excitation energies for transition metal compounds,” J. Chem. Theory Comput. 19
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P. Zielinski, J. A. Black, and A. Köhn, “Performance tests of the second-order approximate internally contracted multireference coupled-cluster singles and doubles method icmrcc2,” J. Chem. Theory Comput. 19
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H. G. A. Burton and P.-F. Loos, “Rationale for the extrapolation procedure in selected configuration interaction,” J. Chem. Phys. 160
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2024
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2024
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