An improved MCSCF method
Clemens C. J. Roothaan, John H. Detrich, Darrel G. Hopper · International Journal of Quantum Chemistry · 2009
An improved scheme for calculating multiconfiguration self-consistent field wavefunctions has been developed. This scheme is powerful in its algebraic formulation and quadratic in its convergence behavior. Shell and wavefunction replacement operators are introduced to make equation manipulation more transparent and less tedious. The configuration state function coefficients as well as the orbital expansion coefficients are improved in each iteration by exponential unitary transformations. The symmetry properties of the wavefunctions are fully exploited. The present scheme should be convergent for a wider range of applications than currently available schemes.