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A MCSCF method for ground and excited states based on full optimizations of successive Jacobi rotations

A new multiconfigurational self‐consistent field (MCSCF) method based on successive optimizations of Jacobi rotation angles is presented. For given one‐ and two‐particle density matrices and an initial set of corresponding integrals, a technique is developed for the determination of a Jacobi angle for the mixing of two orbitals, such that the exact energy, written as a function of the angle, is fully minimized. Determination of the energy‐minimizing orbitals for given density matrices is accomplished by successive optimization and updating of Jacobi angles and integrals. The total MCSCF energy is minimized by alternating between CI and orbital optimization steps. Efficiency is realized by optimizing CI and orbital vectors quasi‐simultaneously by not fully optimizing each in each improvement step. On the basis of the Jacobi‐rotation based approach, a novel MCSCF procedure is formulated for excited states, which avoids certain shortcomings of traditional excited‐state MCSCF methods. Applications to specific systems show the practicability of the developed methods. Published 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1250–1262, 2003