CHAPTER 6- Basis Sets
9
1
,
n,
l,
m;
r,
,
Nr
e Y n1 r l,m
,
❖ r, and are spherical coordinates.
❖ Yl,m - the angular momentum part (function describing "shape").
Computational Chemistry and Molecular Modeling – Principles and applications
CHAPTER 6- Basis Sets
8
❖ Basis Function,
BF N er
❖ Where N -is the normalization constant,α orbital exponent and r- the radius in angstroms.
1d
Computational Chemistry and Molecular Modeling – Principles and applications
CHAPTER 6- Basis Sets
18
Let the functions be represented by STOs.
1
12
0.5
CHAPTER 6- Basis Sets
19
❖
Similarly
1
0
1
r12
CHAPTER 6- Basis Sets
2
➢ Truncation errors ➢ Basis set super position error ➢ Chemical Hamiltonian approach ➢ Counterpoise method ➢ Interaction energy of ion water cluster ➢ List of common available basis sets. ➢ The internet resources for generating basis
