Single-Hessian GWD conserves non-canonical symplectic structure and energy while matching local harmonic accuracy for molecular spectra at reduced computational cost.
How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation? , 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.