VQE with hydrogen isotope

Hi, I want to do a VQE with molecules with hydrogen isotopes like Deuterium (e.g. OD- instead of OH-)
Is there anyway to do this with the pennylane VQE?


Hi @capselo and welcome to the forum! If you are interested in computing the electronic energy, you basically do not need to distinguish between isotopes because neutrons are neutral particles. We do not define and use atomic masses anywhere in the VQE workflow. You only need to account for atomic masses if you are interested in computing properties such as vibrational frequencies. Please feel free to let us know if you have any other questions. Thanks for using PennyLane!