The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals
An extension of density functional theory to situations with significant nondynamical
correlation is presented. The method is based on the spin–flip (SF) approach which is
capable of describing multireference wave functions within a single reference formalism as
spin–flipping, eg, α→ β, excitations from a high-spin (M s= 1) triplet reference state. An
implementation of the spin–flip approach within the Tamm–Dancoff approximation to time-
dependent density functional theory (TDDFT) is presented. The new method, SF …
correlation is presented. The method is based on the spin–flip (SF) approach which is
capable of describing multireference wave functions within a single reference formalism as
spin–flipping, eg, α→ β, excitations from a high-spin (M s= 1) triplet reference state. An
implementation of the spin–flip approach within the Tamm–Dancoff approximation to time-
dependent density functional theory (TDDFT) is presented. The new method, SF …
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