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A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach

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Abstract

This work reports the formulation of Shannon entropy indices in terms of seniority numbers of the Slater determinants expanding an N-electron wave function. Numerical determinations of those indices prove that they provide a suitable quantitative procedure to evaluate compactness of wave functions and to describe their configurational structures. An analysis of the results, calculated for full configuration interaction wave functions in selected atomic and molecular systems, allows one to compare and to discuss the behavior of several types of molecular orbital basis sets in order to achieve more compact wave function expansions, and to study their multiconfigurational character.

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Acknowledgments

This work has been financially supported by the Grant Nos. GIU12/09 and UFI11/07 (Universidad del Pais Vasco, Spain), UBACYT 20020100100197 (Universidad de Buenos Aires, Argentina), PIP No. 11220090100061, 11220090100369, 11220130100377CO, and 11220130100311CO (Consejo Nacional de Investigaciones Científicas y Técnicas, Argentina). We thank the Universidad del País Vasco for allocation of computational resources.

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Authors and Affiliations

  1. Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain

    Luis Lain & Alicia Torre

  2. Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina

    Diego R. Alcoba

  3. Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428, Buenos Aires, Argentina

    Diego R. Alcoba

  4. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de la Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (s/n), Sucursal 4, CC 16, 1900, La Plata, Argentina

    Ofelia B. Oña

  5. Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina

    Gustavo E. Massaccesi

Authors
  1. Luis Lain
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  2. Alicia Torre
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  3. Diego R. Alcoba
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  4. Ofelia B. Oña
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  5. Gustavo E. Massaccesi
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Corresponding author

Correspondence to Luis Lain.

Additional information

Dedicated to Prof. P. R. Surjan on occasion of his 60th birthday.

Published as part of the special collection of articles “Festschrift in honour of P. R. Surjan.”

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Lain, L., Torre, A., Alcoba, D.R. et al. A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach. Theor Chem Acc 134, 85 (2015). https://doi.org/10.1007/s00214-015-1688-5

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  • DOI: https://doi.org/10.1007/s00214-015-1688-5

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