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The RAS-CCSD model, with applications for open-shell molecules

Folkestad, Sarai Dery
arXiv (All) · Papers
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chemical-physics
The restricted active space coupled cluster singles and doubles (RAS-CCSD) model, and its pilot implementation is detailed. The approach offers a simple, pragmatic way to formulate a coupled cluster theory for open-shell and multireference systems. For ground state energies, errors (compared to FCI)
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