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. 2022 Jul 1;18(8):4719–4732. doi: 10.1021/acs.jctc.2c00257

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© 2022 The Authors. Published by American Chemical Society

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HFC orbital decomposition diagrams obtained from relativistic determinations of HFCCs using Hyperion. (a) ¹³³Cs atom, RASCI(45,52) using CASSCF(11,15)-optimized orbitals; (b) ¹⁹⁷Au atom, RASCI(45,54) using RASSCF(19,26)-optimized orbitals. Lines across the diagram correspond to off-diagonal matrix elements of . Individual orbital contributions, as indicated by circular markers, correspond to diagonal matrix elements .

Inline graphic — HFC orbital decomposition diagrams obtained from relativistic determinations of HFCCs using Hyperion. (a) ¹³³Cs atom, RASCI(45,52) using CASSCF(11,15)-optimized orbitals; (b) ¹⁹⁷Au atom, RASCI(45,54) using RASSCF(19,26)-optimized orbitals. Lines across the diagram correspond to off-diagonal matrix elements of . Individual orbital contributions, as indicated by circular markers, correspond to diagonal matrix elements .