Week #5 (Due Sunday, Feb. 15)

 

 

In Spartan complete the following:

a.     Build the water molecule.

b.     Determine the equilibrium geometry of water using the Hartree-Fock method and the STO-3G basis.

c.     Record the # of cycles required to finish (Display à Output)

d.     Record the # of basis functions used.

e.     Record the dipole moment (DisplayàProperties)

f.      Repeat for all the basis sets available to you.

g.     Tabulate the results and compare to experiment.

                                                                       i.     Which basis performed the best?

                                                                        ii.     How many basis functions are used for each atom in STO-3G? 3-21G?

                                                                          iii.     Is the calculation converging as a function of basis set size?

 

 

 

 

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