AI Article Synopsis
- The authors introduce a new framework for spin-adapted coupled cluster theory that combines open-shell molecules with a non-interacting bath of electrons to form a closed-shell system.
- This method allows for the inclusion of electron correlation using established techniques from closed-shell coupled cluster theory.
- Initial calculations demonstrate the effectiveness of this approach for doublet states, with potential for further application to other open-shell systems with varying total spin values.
Article Abstract
We present a novel framework for spin-adapted coupled cluster theory. The approach exploits the entanglement of an open-shell molecule with electrons in a non-interacting bath. Together, the molecule and the bath form a closed-shell system, and electron correlation can be included using the standard spin-adapted closed-shell coupled cluster formalism. A projection operator, which enforces conditions on the electrons in the bath, is used to obtain the desired state of the molecule. This entanglement coupled cluster theory is outlined, and proof-of-concept calculations for doublet states are reported. The approach is further extendable to open-shell systems with other values of the total spin.
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| http://dx.doi.org/10.1063/5.0144694 | DOI Listing |
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