Abstract
The CIPSI (Configuration Interaction by Perturbation of a multiconfiguration wavefunction Selected lteratively) method is extended to the calculation of electronic transition moments. At each step the wavefunction ψ 0 M and ψ 0 N for the states M and N are perturbed to the first order by the remaining Cl leading to first order corrections ψ 1 M and ψ 1 N . The zero and first order transition moments ▪ are calculated. Selecting the most important determinants of ψ 1 M and ψ 1 N one is able to build improved zero order wavefunctions for these two states and the process is iterated. The method has been tested on several transitions of H 2 and on the X 1Σ +-B 1Σ + transition of MgO, showing the importance of the first order correction. The stability of the results when the quality of the wavefunction is improved is satisfactory. The results for several transitions of MgO are given; the result for the X 1Σ +-B 1Σ + transition is very different from an experimental estimate
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