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Quantum dynamics simulations of reactive molecular processes are commonlyperformed in a low-dimensional space spanned by highly optimized reactivecoordinates. Usually, these sets of reactive coordinates consist of non-linearcoordinates. The Wilson G-matrix formalism allows to formulate the Hamiltonianin arbitrary coordinates. In our present work, we revisit an approximation inthis formalism, namely the assumption that the Jacobian determinant isconstant. We show that the approximation can introduce an error and illustrateit for a harmonic oscillator. Finally, we present a strategy to prevent thiserror.

Revisiting an approximation in the Wilson G-matrix formalism and its impact on molecular quantum dynamics