Single-Hessian GWD conserves non-canonical symplectic structure and energy while matching local harmonic accuracy for molecular spectra at reduced computational cost.
Applicability of the Thawed Gaussian Wavepacket Dynamics to the Calculation of Vibronic Spectra of Molecules with Double-Well Potential Energy Surfaces , volume =
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On the single-Hessian Gaussian wavepacket dynamics
Single-Hessian GWD conserves non-canonical symplectic structure and energy while matching local harmonic accuracy for molecular spectra at reduced computational cost.