Cubic contributions in multiconfigurational self-consistent-field (MCSCF) calculations
Jeppe Olsen, Poul Jo rgensen, Danny L. Yeager · The Journal of Chemical Physics · 1982
We discuss implementation of cubic contributions in multiconfigurational self-consistent field (MCSCF) calculations. We explicitly demonstrate that, far from convergence, an iterative cubic technique can often eliminate the need for constraint procedures. Chebyshev (perturbative) and recursive (two-point fixed Hessian) cubic techniques are shown to be useful for local, but not global convergence.