Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals
AI Krylov - Accounts of chemical research, 2006 - ACS Publications
Accounts of chemical research, 2006•ACS Publications
The spin-flip (SF) approach to multireference situations (eg, 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, eg, α→ β, 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 …
triradicals) is described. Both closed-and open-shell low-spin states are described within a
single reference formalism as spin-flipping, eg, α→ β, 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 …
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., α → β, 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 α and β electrons.
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