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We present a practical workflow to compute the potential energy curve of thehydrogen molecule on near intermediate-scale quantum (NISQ) devices. Theproposed approach uses an extrapolation scheme to deliver, with only fewqubits, full configuration interaction results close to the basis-set limit. Weshow that despite the limitations imposed by the noisy nature of simulatedquantum hardware, it is possible to recover realistic electronic correlationvalues, if we also estimate expectation values of the Hartree-Fock ground stateenergy. Using two models of noisy quantum experiments, we evaluate theperformance of a scheme that requires at most a double-zeta basis set (3-21G,in this case) and compare with the most accurate Born-Oppenheimer potentialenergy curves available in the literature. Our flexible approach is implementedusing simple variational ansatzes combined with straightforward mitigationtechniques and thus we expect it to be also suitable for other energyestimation quantum schemes.

A pathway to accurate potential energy curves on NISQ devices