Reference Energies for Cyclobutadiene: Automerization and Excited States
Enzo Monino,
Martial Boggio-Pasqua,
Anthony Scemama
et al.
Abstract:Cyclobutadiene is a well-known playground for theoretical chemists and is particularly suitable to test ground-and excited-state methods. Indeed, due to its high spatial symmetry, especially at the D 4h square geometry but also in the D 2h rectangular arrangement, the ground and excited states of cyclobutadiene exhibit multi-configurational characters and single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster (EOM-CC), are notoriously… Show more
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