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We present an efficient quantum algorithm for beyond-Born-Oppenheimermolecular energy computations. Our approach combines the quantum fullconfiguration interaction method with the nuclear orbital plus molecularorbital (NOMO) method. We give the details of the algorithm and demonstrate itsperformance by classical simulations. Two isotopomers of the hydrogen molecule(H$_2$, HT) were chosen as representative examples and calculations of thelowest rotationless vibrational transition energies were simulated.

Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: a simulated phase estimation study