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Molecular Models

Molecular Models. Methodology: Hamiltonian. Theory: Energy. 1 Hartree= 627 kcal/mol. Approximations: Huckel MO. Approximations: Semi-empirical Methods. CNDO. NNDO. Approximations: Wavefunction. Computation: Basis Set. Computation: Basis Set. Computation: Electron Correlation.

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Molecular Models

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  1. Molecular Models

  2. Methodology: Hamiltonian

  3. Theory: Energy 1 Hartree= 627 kcal/mol

  4. Approximations:Huckel MO

  5. Approximations:Semi-empirical Methods CNDO NNDO

  6. Approximations:Wavefunction

  7. Computation: Basis Set

  8. Computation: Basis Set

  9. Computation: Electron Correlation

  10. Conclusion HT EHT CNDO MINDO NDDO MNDO HF Completeness

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