Noncollinear Spin-Flip TDDFT for Potential Energy Surface Crossings: Conical Intersections and Spin Crossings.

We recently proposed a scheme to generalize collinear functionals to the noncollinear regime, termed the multicollinear approach, which preserves spin symmetry and provides numerically stable higher-order functional derivatives. This scheme has been…

Preview only. Read the full abstract at the source