On the Quantum Chemistry Semiempirical Moleculer Orbital SCF Iteration Convergence New Method-Induction Diagonal Perturbation Convergence Method

In this paper a new method of solving quantum chemistry semiempirical molecular orbital SCF iteration problem for oscillate or diverge-Induction Diagonal Perturbation Convergence method (IDPC) and a new formulation of diagonal perturbation are reported. The mathematical and physical meanings of IDPC are discussed. When the electronic structure of rare earth compounds are calculated its results are satisfactory.