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physics.chem-ph2024
Multi-reference coupled cluster theory using the normal ordered exponential ansatz
Alexander Gunasekera, Nicholas Lee, David P. Tew
Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we examin…
physics.chem-ph2024★ 3 cited
Spin-coupled molecular orbitals: chemical intuition meets quantum chemistry
Daniel Marti-Dafcik, Nicholas Lee, Hugh G. A. Burton +1
Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undou…