A minimal multiconfigurational technique |
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Authors: | J Fernndez Rico M Paniagua J M GarcíA De La Vega J I Fernndez-alonso P Fantucci |
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Institution: | J. Fernández Rico,M. Paniagua,J. M. GarcíA De La Vega,J. I. Fernández-alonso,P. Fantucci |
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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. |
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