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Molecular Models
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Theory: Hamiltonian
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Theory: Energy 1 Hartree= 627 kcal/mol Term Value (hartrees) % Total
Kinetic E -100% N-E Attraction 251% E-E Repulsion (+Exchange) -46% N-N Repulsion -5% Total 100 1 Hartree= 627 kcal/mol
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Theory: Wavefunction
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Approximations:Huckel MO
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Approximations:Semi-empirical Methods
CNDO NNDO
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Approximations:Wavefunction
AO Type Functional Forms s e-ar2 Px x e-ar2 Py y e-ar2 Pz z e-ar2 dx2 x2 e-ar2 dy2 y2 e-ar2 dz2 z2 e-ar2 dxy xy e-ar2 dxz xz e-ar2 dyz yz e-ar2
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Computation: Basis Set
# functions STO-3G 5 6-31G 9 6-311G 13 3-21G 6-31G* 15 6-311G* 18* 4-31G 6-31+G* 19 6-311+G* 22*
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Computation: Electron Correlation
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HT EHT CNDO MINDO NDDO MNDO HF
Conclusion HT EHT CNDO MINDO NDDO MNDO HF Completeness
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