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Even numbered carbon clusters: cost-effective wavefunction-based method for calculation and automated location of most structural isomers

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A Publisher Correction to this article was published on 16 October 2018

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Abstract

Using second-order Möller-Plesset perturbation-theoretic calculations with extrapolation of the energy from the lowest steps of the hierarchical staircase to the complete basis set limit, a wave function-based approach emerges that rivals density functional theory in accuracy and cost-effectiveness. Tested on a large set of reactions, the method is now applied to the carbon clusters. Combined with variable-scaling opposite spin theory, the results approximate couple-cluster quality at no additional cost. Jointly with a stimulated breakup of the molecule by choosing a (simple or composite) driving coordinate at an adequate level of theory, the approach still offers a near automated tool for locating structural isomers along the optimized reaction coordinate for stimulated evolution so obtained. Adaptations are also suggested.

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Change history

  • 16 October 2018

    The figures were missing in the online version of the published article. This erratum provides the correct online file. The Publisher apologizes for the inconvenience.

  • 16 October 2018

    The figures were missing in the online version of the published article. This erratum provides the correct online file. The Publisher apologizes for the inconvenience.

  • 16 October 2018

    The figures were missing in the online version of the published article. This erratum provides the correct online file. The Publisher apologizes for the inconvenience.

  • 16 October 2018

    The figures were missing in the online version of the published article. This erratum provides the correct online file. The Publisher apologizes for the inconvenience.

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Authors and Affiliations

  1. School of Physics and Physical Engineering, Qufu Normal University, 273165, Qufu, P.R. China

    António J. C. Varandas

  2. Chemistry Centre and Department of Chemistry, University of Coimbra, 3004-535, Coimbra, Portugal

    António J. C. Varandas

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  1. António J. C. Varandas
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Correspondence to António J. C. Varandas.

Additional information

Contribution to the Topical Issue “Atomic Cluster Collisions”, edited by Alexey Verkhovtsev, Andrey V. Solov’yov, Germán Rojas-Lorenzo, and Jesús Rubayo Soneira.

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Varandas, A.J.C. Even numbered carbon clusters: cost-effective wavefunction-based method for calculation and automated location of most structural isomers. Eur. Phys. J. D 72, 134 (2018). https://doi.org/10.1140/epjd/e2018-90145-4

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