A quadratically convergent reference state optimization procedure |
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Authors: | Esper Dalgaard |
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Affiliation: | Department of Chemistry, Aarhus University, DK-8000 Aarhus C, Denmark |
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Abstract: | A quadratically convergent procedure for the optimization of multiconfigurational reference states is presented and analyzed. The optimal reference state is determined from the energy variation principle by means of a sequence of unitary transformations of the form exp(iexp(i, where the hermitean operators and generate transformations of orbitals and correlation coefficients, respectively. Sample calculations are carried out within the Pariser—Parr—Pople model using a correlated reference state suggested by Clementi and Veillard. For the systems considered so far, convergence is achieved after 2–4 transformations. |
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