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Molecular Models

Molecular Models. Methodology: Modify Wavefunction. Theory: Wavefunction. Computation: Basis Set. Computation: Basis Set. Computation: Electron Correlation. Configuration Interaction (CI). unoccupied. occupied. Moller Plesset (MP). Hartree-Fock close to Full Hamiltonian.

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Molecular Models

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  1. Molecular Models

  2. Methodology: Modify Wavefunction

  3. Theory: Wavefunction

  4. Computation: Basis Set

  5. Computation: Basis Set

  6. Computation: Electron Correlation

  7. Configuration Interaction (CI) unoccupied occupied

  8. Moller Plesset (MP) • Hartree-Fock close to Full Hamiltonian Perturbation

  9. Computation: Computation Time

  10. Results: Geometry Mean Absolute Errors for A-H bond parameters Mean Errors for A-B bond parameters

  11. Results: Geometry

  12. Results: Geometry

  13. Results: Energy

  14. Singlet-Triplet Splittings (kcal/mole): Eexp = 9.2 kcal/mole Results: Energy

  15. Results: Energy

  16. Results: Energy

  17. Results: Charge Example: Chlorine atomic charge in CH3Cl, HF Mulliken and NPA charges ; calculated with many basis sets (at the HF/6-31G* optimized geometry).

  18. Problems: BSSE Basis Set Superposition Error

  19. Problems: Size Consistency

  20. Problems: UHF Instability

  21. Problems:Variational Principle

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