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The minimization method previously proposed for closed and open shell molecules and for multiconfiguration self-consistent-field theory is briefly reviewed and a comparison is made of the stationary energy conditions worked out by this method with those worked out by other methods.
A computer implementation of E. R. Davidson's algorithm for iterative evaluation of the few lowest eigenvalues and eigenvectors of large (symmetric) matrices is presented. The performance of the method is tested on a 61x61 matrix with satisfactory results regarding both convergence rate and numerical precision. Comparisons are made with results obtained by Givens and Nesbet-deflation methods.
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