Abstract
A method for deriving HF-SCF wave functions for excited states is presented here. All the active orbital transformations that are compatible with the orthogonality requirements are performed without unnecessary restrictions on the variational space and within a direct minimization approach. The method has been tested with an application on the first excited-singlet state of Be.
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Colle, R., Fortunelli, A. & Salvetti, O. An SCF technique for excited states. Theoret. Chim. Acta 71, 467–478 (1987). https://doi.org/10.1007/BF00530244
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DOI: https://doi.org/10.1007/BF00530244