2023/01/28 by Sarai Dery Folkestad, Folkestad, Sarai Dery, Bendik Støa Sannes +3
Physics and Astronomy · Engineering · Materials Science · #Advanced Chemical Physics Studies #Molecular Junctions and Nanostructures #Magnetism in coordination complexes
paper · pdf · doi:10.48550/arxiv.2301.12228
We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; together they form a closed-shell state. For the total system, electron correlation can be added with 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 molecular system. This entanglement coupled cluster theory is detailed and proof-of-concept calculations for doublet states are reported. The approach is extendable to open-shell systems with other values of the total spin.