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Chemistry LibreTexts

17: Higher Order Corrections to Electronic Structure

  • Page ID
    60574
  • Electrons interact via pairwise Coulomb forces; within the "orbital picture" these interactions are modelled by less difficult to treat "averaged" potentials. The difference between the true Coulombic interactions and the averaged potential is not small, so to achieve reasonable (ca. 1 kcal/mol) chemical accuracy, high-order corrections to the orbital picture are needed.

    Thumbnail: Mean field approximation with a single configuration accounts for 99% of the energy of the ground-state the rest can be computed/approximated by addressing other "excited-state" configurations with electrons in virtual (unoccupied) orbitals expected for the ground-state configuration alone.

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