Basis Sets
Basis sets comprise a list of numerical constants which are used in the waveform equations for that element. They also dictate how AOs are combined to form MOs.
- these equation show the generalize formulas for the basis sets for the 1s and 2p orbitals
- the key ingredients are:
- the "normalization factor" N
- the contraction coefficient "alpha"
- the radius (distance from the nucleus) r
- for 2p orbitals, the x-y-z orientation
Below are shown two different basis sets, just the numbers which are required.
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