• Fulltext


        Click here to view fulltext PDF

      Permanent link:

    • 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

    • Dates

    • Supplementary Material

  • Journal of Chemical Sciences | News

© 2022-2023 Indian Academy of Sciences, Bengaluru.