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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_inline407 []=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
Fri Mar 17 13:11:50 EST 2000