Update methods in multiconfigurational self-consistent field calculations
Jeppe Olsen, Poul Jo rgensen · The Journal of Chemical Physics · 1982
We have demonstrated how Hessian update methods may easily be implemented into an MCSCF calculation. We have shown that the Hessian update methods constitute the most efficient iterative methods for obtaining local convergence of an MCSCF calculation and we have further shown that Hessian update methods, when implemented with step size and sign control, have very promising global convergence properties.