Basis Sets Lab Activity
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What do you notice about the graph on either side of the nucleus?
Are the two sides similar?
If so, what does that show?
What do you notice about the shape of the three gaussians?
How similar are they?
How similar is each one to the simple gaussian we first created?
How do they relate to the LCAO? Discuss these questions and compare results
with you lab parter and classmates?
Remembering that the STO is the most accurate approximation of the waveform:
How accurate is each of the gaussian approximations?
Which approximation is the most accurate?
Which one takes the most time to compute?
How does accuracy relate to number of gaussians used?
Which is more important, the time required or the accuracy?
How should we decide which approximation to use for a specific project?