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. 2016 Feb 8;12(3):1207–1219. doi: 10.1021/acs.jctc.5b01148

Figure 5.

Figure 5

Computation of the CASSCF(6,5) ⟨T1|T2⟩ overlap element for a selenoacroleine molecule displaced in the x-direction (θ = 50°) with respect to a stationary one (θ = 55°). Raw overlaps are given as dotted lines, and results after orthonormalization are given as solid lines (all overlapping). The number of discarded core orbitals (ncore) is indicated by the color.