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Selection of terms for a CI wavefunction to preserve potential surface features

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Abstract

A cumulative selection procedure for choosing configuration functions for inclusion in CI calculations is described. The objective of the method is to obtain equal energy loss, relative to unselected calculations, for different states and different regions of the potential surface. Results obtained from calculations on the BH molecule indicate an overall advantage in comparison to the threshold selection procedure, particularly with regard to molecular geometry changes.

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Author notes

  1. Richard C. Raffenetti

    Present address: Chemistry Division, Argonne National Laboratory, 60439, Argonne, IL

Authors and Affiliations

  1. Battelle Memorial Institute, 43201, Columbus, Ohio, USA

    Richard C. Raffenetti, Kang Hsu & Isaiah Shavitt

  2. Institute for Computer Applications in Science and Engineering, Mail Stop 132C, NASA Langley Research Center, 23665, Hampton, Virginia, USA

    Richard C. Raffenetti

  3. Department of Chemistry, The Ohio State University, 43210, Columbus, Ohio, USA

    Isaiah Shavitt

Authors
  1. Richard C. Raffenetti
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  2. Kang Hsu
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  3. Isaiah Shavitt
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Raffenetti, R.C., Hsu, K. & Shavitt, I. Selection of terms for a CI wavefunction to preserve potential surface features. Theoret. Chim. Acta 45, 33–44 (1977). https://doi.org/10.1007/BF00551456

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  • DOI: https://doi.org/10.1007/BF00551456

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