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------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) +...
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With access to the server using the Gaussian 09 for theoretical calculations. A beginner who knows DFT, TD-DFT calculations (freq optimisation + energy, HOMO-LUMO calculations, electronic...
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