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    • Fulltext

       

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/129/07/1053-1060

    • Keywords

       

      Interaction energy; many-body expansion; (H& #8322; O)& #8321; & #8325; SCF convergence criteria; integration grid.

    • Abstract

       

      Many-body expansion (MBE) has been carried out to investigate two- to five-body energy terms and their contributions to the interaction energy (IE) of (H₂O)₁₅ cluster. We have observed that the erroneous contribution of many-body terms on IE originated from cheaper convergence thresholds set as default in popular quantum mechanics packages. The propagation of errors from smaller to higher-body terms, due to the combinatorial nature of MBE, is also observed.

    • Author Affiliations

       

      SOUMEN SAHA M RAM VIVEK G NARAHARI SASTRY

      1. Dates

         
        Published
        5 July 2017
        Manuscript received
        15 February 2017
        Manuscript revised
        9 May 2017
        Accepted
        24 May 2017

      2. Supplementary Material

         

    • Journal of Chemical Sciences | News

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        Posted on July 25, 2019

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