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A new methodology of simulating nonadiabatic dynamics using frozen-widthGaussian wavepackets within the moving crude adiabatic representation with theon-the-fly evaluation of electronic structure is presented. The main feature ofthe new approach is elimination of any global or local model representation ofelectronic potential energy surfaces, instead, the electron-nuclear interactionis treated explicitly using the Gaussian integration. As a result, the newscheme does not introduce any uncontrolled approximations. The employedvariational principle ensures the energy conservation and leaves the number ofelectronic and nuclear basis functions as the only parameter determining theaccuracy. To assess performance of the approach, a model with two electronicand two nuclear spacial degrees of freedom containing conical intersectionsbetween potential energy surfaces has been considered. Dynamical featuresassociated with nonadiabatic transitions and nontrivial geometric (or Berry)phases were successfully reproduced within a limited basis expansion.

Variational nonadiabatic dynamics in the moving crude adiabatic representation: Further merging of nuclear dynamics and electronic structure