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An SCF technique for excited states

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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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Authors and Affiliations

  1. Scuola Normale Superiore, I-56100, Pisa, Italy

    Renato Colle

  2. Istituto di Chimica Quantistica ed Energetica Molecolare del CNR, Via Risorgimento 35, I-56100, Pisa, Italy

    Alessandro Fortunelli & Oriano Salvetti

Authors
  1. Renato Colle
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  2. Alessandro Fortunelli
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  3. Oriano Salvetti
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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

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