1. Molecular Models

2. Theory: Hamiltonian

3. 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

4. Theory: Wavefunction

5. Approximations:Huckel MO

6. Approximations:Semi-empirical Methods
CNDO
NNDO

7. 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

8. 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*

9. Computation: Electron Correlation

10. HT EHT CNDO MINDO NDDO MNDO HF
Conclusion
HT EHT CNDO MINDO NDDO MNDO HF
Completeness