Data from: Quantum computation of frequency-domain molecular response properties using a three-qubit iToffoli gate

The quantum computation of molecular response properties on near-term
quantum hardware is a topic of substantial interest. Computing these
properties directly in the frequency domain is desirable, but the circuits
require large depth if the typical hardware gate set consisting of single-
and two-qubit gates is used. Here, we report the application of a
high-fidelity multipartite gate, the iToffoli gate, to the computation of
frequency-domain response properties of diatomic molecules. The iToffoli
gate enables a ~50% reduction in circuit depth and ~40% reduction in
circuit execution time compared to the traditional gate set. We show that
the molecular properties obtained with the iToffoli gate exhibit
comparable or better agreement with theory than those obtained with the
native CZ gates. Our work is among the first demonstrations of the
practical usage of a native multi-qubit gate in quantum simulation, with
diverse potential applications to near-term quantum computation.