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Further Work for Basis Sets, Functions, and CPU Time Lab Activity:


Basis Sets Lab Activity

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  • Run the same calculations on similar molecules with other first-row elements instead of carbon. For example, build a molecule which contains three nitrogens with single bonds and as many hydrogens as needed. Run the geometry optimization and see if your formula for the number of basis sets depending on the atoms involved still fits. Replace Nc, the number of carbons, with Nfr, the number of first-row atoms. Does (a) need to be changed as well?

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