Left: Kohn–Sham orbital densities of with interatomic distances of 2.5 and , respectively, obtained from self-consistent KS-KLI calculation. Up- and down-spin orbitals are identical. Right: Kohn–Sham spin-orbital densities for the same system obtained from self-consistent KS-OEP calculation.
Left: Kohn–Sham spin-orbital densities (i.e., ) of obtained from self-consistent LOC-OEP calculation. Middle: Localized spin-orbital densities (i.e., ) for the same calculation. Right: Spin densities from self-consistent LOC-KLI and self-consistent LOC-OEP.
ground-state energy as a function of the internuclear distance . The energy of the exact nonrelativistic dissociation limit is (Ref. 5); the experimental equilibrium bond length is (Ref. 68).
Total energy and components of the electronic energy in rydbergs.
Negative HOMO and LUMO energies and their difference (gap) in rydbergs compared to experimental IPs and excitation energies (Ref. 66). Experimental excitation energies refer to final singlet and triplet states , respectively.
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