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A minimal multiconfigurational technique
Authors:J Fernndez Rico  M Paniagua  J M GarcíA De La Vega  J I Fernndez-alonso  P Fantucci
Institution:J. Fernández Rico,M. Paniagua,J. M. GarcíA De La Vega,J. I. Fernández-alonso,P. Fantucci
Abstract:A direct minimization method previously presented by the authors is applied here to biconfigurational wave functions. A very moderate increasing in the time by iteration with respect to the one-determinant calculation and good convergence properties have been found. So qualitatively correct studies on singlet systems with strong biradical character can be performed with a cost similar to that required by Hartree-Fock calculations.
Keywords:
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