I have been recently getting into FullProf Suite to analyze diffraction data and perform Retvield Refinement on my data. I got into it mainly because it is a free software and commonly recomended, but whenever I have talked about the software with my peers they all seem to have the same complaint...

I am currently working on a homemade Hartree Fock program which works well for RHF calculations, but is currently failing for UHF; I was wondering if my general procedure for solving the Pople-Nesbet equations is correct. The procedure I am using: Make initial guess for $P_{\alpha}$ and $P_{\bet...