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Chemistry · L5 · Computational Chemistry & DFT Basics · flowchart

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by @openstemUpdated Chemistry
Guess initialmolecular orbitalsBuild the Fock operatorfrom the CURRENT orbitalsDiagonalize the Fock matrixget a new set of orbitals + energiesConverged?new orbitals ≈ old orbitalsSCF converged:final HF orbitals + energyNo, updateYes

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