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Counterpoise corrections to the interaction energy components in bimolecular complexes

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Abstract

A new definition of counterpoise corrections (CP) to the components of ΔE evaluated with the Kitaura and Morokuma method is presented and tested on the (H2O)2 and (NH3·HF) molecular systems with two different basis sets. The CP corrections are further decomposed into subsystems contributions, facilitating their interpretation and the elaboration of computationally simplified procedures.

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Authors and Affiliations

  1. Istituto di Chimica Fisica, Università di Parma, Via M.D'Azeglio 85, I-43100, Parma, Italy

    R. Cammi

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

    R. Bonaccorsi

  3. Dipartimento di Chimica, Università di Pisa, Via Risorgimento 35, I-56100, Pisa, Italy

    J. Tomasi

Authors
  1. R. Cammi
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  2. R. Bonaccorsi
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  3. J. Tomasi
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Cammi, R., Bonaccorsi, R. & Tomasi, J. Counterpoise corrections to the interaction energy components in bimolecular complexes. Theoret. Chim. Acta 68, 271–283 (1985). https://doi.org/10.1007/BF00527535

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  • DOI: https://doi.org/10.1007/BF00527535

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