Insights on spin polarization through the spin density source function† †Electronic supplementary information (ESI) available: Details on computational methods and on the developed source codes (ESI_1); numerical accuracy of the spin density reconstruction (ESI_2); 3D contour plots of magnetic natural orbital densities and of total spin density [CASSCF(8,8) model wavefunction] (Fig. S1–S3); maps of s(r) and ∇2s(r) for the magnetic natural orbitals [CASSCF(8,8) model wavefunction] (Fig. S4 and S5) and of ∇2ρ(r), s(r) and ∇2s(r) for the non-magnetic natural orbitals in the xz and yz planes for the 3B1 water molecule [CASSCF(8,8), UHF spin contamination annihilated and not annihilated model wavefunctions] (Fig. S6 and S7); SF and SFS percentage contributions at some reference points (rps) for 3B1 H2O at the UHF/UHF spin contamination annihilated and at the ROHF levels (Fig. S8 and S9). See DOI: 10.1039/c4sc03988b

نویسندگان

چکیده