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Showing 1 to 2 of 2 for “"exact wave function"”.
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Coupled electron and nuclear dynamics in model systems
… model system: The calculation of electronic eigenfunctions, adiabatic potential curves, kinetic coupling elements and transition dipole moments allowed for a prediction of the coupled dynamics. The potentials obtained from different parameterization showed two distinct cases: In the first case the …
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Accurate Calculations of Molecular Properties with Explicitly Correlated Methods
… alone cannot describe the behavior of the exact wave function at short inter-electronic distances. Explicitly correlated methods overcome this basis set problem by including the inter-electronic distances (rij) explicitly in wave function expansions. Here, the origin of the basis set …