Symmetry-guided active-space selection in simulated VQE reproduces CCSD reaction energies within 1 kcal/mol and activation energies within 5 to 6 kcal/mol for two pericyclic reactions.
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Computing Reaction and Activation Energies of Pericyclic Reactions using a Symmetry-Adapted VQE Algorithm
Symmetry-guided active-space selection in simulated VQE reproduces CCSD reaction energies within 1 kcal/mol and activation energies within 5 to 6 kcal/mol for two pericyclic reactions.