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Hartree self-consistent method

Hartree self-consistent method. H-SCF. Guess at initial g i. Compute. Compute. Solve for. Converged?. Not yet. Yes. DONE. Note ! We cannot compute the total energy simply as. Energy.

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Hartree self-consistent method

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  1. Hartree self-consistent method

  2. H-SCF

  3. Guess at initial gi Compute Compute Solve for Converged? Not yet Yes DONE

  4. Note ! We cannot compute the total energy simply as Energy Because the Hamiltonian is not the sum of the one-electron Hamiltonians, we need to correct for double-counting

  5. Hartree-Fock SCF Which is solved by iteration

  6. Electron Correlation

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