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“Gold standard” coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach

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Abstract

Due to high scaling order of MP2 and CCSD(T) methods, it is either difficult or at times even impossible to treat even moderately sized molecular systems with elaborate basis sets such as aug-cc-pVXZ (X = D, T, Q). In the present work, several structures of acetylene pentamers and hexamers are explored at MP2 and CCSD(T) levels of theory as prototypical examples of clusters bound by CH···π interactions. To enable this investigation, fragment-based method Molecular Tailoring Approach (MTA) is employed. It is shown that these acetylene assemblies can be treated with substantial reduction in computational resources and time, yet retaining a sub-millihartree accuracy in the energy. Further, using standard extrapolation methodologies, stabilization energies at the complete basis set limit of the acetylene clusters under consideration are determined at MP2 and CCSD(T) levels of theory. To test out the feasibility of treating a large cluster at MP2 level, a demonstrative calculation on a dodecamer of acetylene is reported.

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Acknowledgments

APR is thankful to the Council of Scientific and Industrial Research (CSIR), New Delhi, for award of research fellowship and Center for Development of Advanced Computing (C-DAC), Pune, for computational resources. Department of Science and Technology (DST), New Delhi, is gratefully acknowledged by SRG for the award of J. C. Bose fellowship.

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Authors and Affiliations

  1. Department of Chemistry, Indian Institute of Technology, Kanpur, 208016, India

    Anuja P. Rahalkar & Shridhar R. Gadre

  2. Department of Chemistry, University of Pune, Ganeshkhind Pune, Pune, 411007, India

    Anuja P. Rahalkar

  3. Environmental Chemistry Modeling Laboratory, GR C2 544, Swiss Federal Institute of Technology (EPFL), Lausanne, Switzerland

    Brijesh K. Mishra

  4. 3rd Institute of Physics, University of Stuttgart, 57 Pfaffenwaldring, 70569, Stuttgart, Germany

    V. Ramanathan

Authors
  1. Anuja P. Rahalkar
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  2. Brijesh K. Mishra
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  3. V. Ramanathan
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  4. Shridhar R. Gadre
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Corresponding author

Correspondence to Shridhar R. Gadre.

Additional information

Dedicated to Professor Shigeru Nagase on the occasion of his 65th birthday and published as part of the Nagase Festschrift Issue.

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Rahalkar, A.P., Mishra, B.K., Ramanathan, V. et al. “Gold standard” coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach. Theor Chem Acc 130, 491–500 (2011). https://doi.org/10.1007/s00214-011-1029-2

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