A minimal multiconfigurational technique
J Fernández Rico1, M Paniagua1, J M GarcíA De La Vega1
1Departamento de Química Física y Química Cuántica, Facultad de Ciencias, Universidad Autónoma de Madrid. Cantoblanco, 28049 Madrid, Spain.
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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