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The analysis of a chemical reaction along the ground state potential energysurface in conjunction with an unknown spin state is challenging becauseelectronic states must be separately computed several times using differentspin multiplicities to find the lowest energy state. However, in principle, theground state could be obtained with just a single calculation using a quantumcomputer without specifying the spin multiplicity in advance. In the presentwork, ground state potential energy curves for PtCO were calculated as aproof-of-concept using a variational quantum eigensolver (VQE) algorithm. Thissystem exhibits a singlet-triplet crossover as a consequence of the interactionbetween Pt and CO. VQE calculations using a statevector simulator were found toconverge to a singlet state in the bonding region, while a triplet state wasobtained at the dissociation limit. Calculations performed using an actualquantum device provided potential energies within $\pm$2 kcal/mol of thesimulated energies after adopting error mitigation techniques. The spinmultiplicities in the bonding and dissociation regions could be clearlydistinguished even in the case of a small number of shots. The results of thisstudy suggest that quantum computing can be a powerful tool for the analysis ofthe chemical reactions of systems for which the spin multiplicity of the groundstate and variations in this parameter are not known in advance.

Computational analysis of chemical reactions using a variational quantum eigensolver algorithm without specifying spin multiplicity