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An Introduction to Basis Sets:
The Holy Grail of computational chemistry is the calculation of the molecular orbitals (MOs)
for a given molecule. IF we can calculate the MOs for a molecule, THEN we can know lots of
things about the molecule, including its:
• energy
• electron density
• electrostatic potential
• transition state (if any)
• frequency
However, calculating MOs is not that easy. The computer, however, does
this for us. But, you, the chemist, must tell the computer some information
first. Input files for all of the major computational chemistry packages
contain these three parts:
1. Geometry which includes
o Bond lengths
o Bond Angles
o Dihedrals
2. Kind of Calculations:
o Single point energy
o Frequency
o Transition state
o Electron density
o Electrostatic potential
3. Starting set of mathematics and approximations
o Calculation method (molecular mechanics, semiempirical, or ab initio
o Type(s) of approximation (Hartree-Fock, Moller-Plesset, etc.)
o Basis Set Approximation
The graphic below captures the essence of what is the responsibility
of the chemist and what is the responsibility of the computer:
In this lab we will be looking at the third ingredient, basis sets.
A molecular-orbital theory calculation is a mathematical expression of
an electron in a molecule. Although there are many types of
molecular-orbital functions, in this lab we will only look at the Slater
Type Orbitals (STOs) and the Gaussian Type Orbitals (GTOs).
Although there is not a major difference in these two methods when
calculating small molecules, major discrepencies arise for larger
molecules of 30 or more atoms. STOs require more calculating, which takes
tremendous amounts of time, however their calculatio
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