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The computation of excited electronic states is an important application forquantum computers. In this work, we simulate the excited state spectra of fouraromatic heterocycles on IBM superconducting quantum computers, focusing onactive spaces of $\pi \to \pi^*$ and $n \to \pi^*$ excitations. We approximatethe ground state with the entanglement forging method, a qubit reductiontechnique that maps a spatial orbital to a single qubit, rather than twoqubits. We then determine excited states using the quantum subspace expansionmethod. We showcase these algorithms on quantum hardware using up to 8 qubitsand employing readout and gate error mitigation techniques. Our resultsdemonstrate a successful application of quantum computing in the simulation ofactive-space electronic wavefunctions of substituted aromatic heterocycles, andoutline challenges to be overcome in elucidating the optical properties oforganic molecules with hybrid quantum-classical algorithms.

Quantum computation of $\pi \to \pi^*$ and $n \to \pi^*$ excited states of aromatic heterocycles

Quantum computation of $\pi \to \pi^$ and $n \to \pi^$ excited states of aromatic heterocycles