Basis Sets Lab Activity
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First year chemistry curriculum concepts
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SUCCEED's Computational Chemistry
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- How accurate were your predictions about the number of basis functions?
Were all of the predictions of basis functions equally accurate or inaccurate?
- How accurate were your predictions about CPU time? Were all of the
predictions of CPU time equally accurate or inaccurate?
- Did the patterns of accuracy/inaccuracy fit what you expected? How so?
Why or Why not?
- Which predictions of CPU time were most accurate? Why?
- Which predictions of CPU time were least accurate? Why?
- How could you have made these predictions more accurate without doing
calculations on a molecule for which n is larger that what we have
- Predicting values for data points which are inside a set of data that you
already have is called interpolation. Predicting values for data points
which are outside the data you have is called extrapolation. From your
experiment, which one do you think gives more accurate predictions in general?
Discuss why there is a difference in accuracy between the two types of