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Debugging

The main program in Appendix A solves for the total energy of the oxygen atom using your getg() routine. It initializes with zero density, Rho[]=0, and then iterates Rho tex2html_wrap_inline526 []=Rho[]+alpha*g[], as discussed in class, with alpha=0.25. This program should converge to a value of -74.473076 hartree in about 30 iterations.



Tomas Arias
Mon Apr 2 13:24:52 EDT 2001