Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals.
The spin-flip (SF) approach to multireference situations (e.g., bond breaking, diradicals, and triradicals) is described. Both closed- and open-shell low-spin states are described within a single reference formalism as spin-flipping, e.g., alpha --> beta, excitations from a high-spin reference state for which both dynamical and nondynamical correlation effects are much smaller than for the corresponding low-spin state. Formally, the SF approach can be viewed as an equation-of-motion model, where target states are sought on the basis of determinants conserving the total number of electrons but changing the number of alpha and beta electrons.
Krylov
Anna I
AI
Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA. krylov@usc.edu