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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/117/05/0549-0554

    • Keywords

       

      Ab initio calculations; density functional calculations; potential energy surface (PES); maximum hardness principle (MHP); spurious stationary points; hydrogen fluoride dimer

    • Abstract

       

      In earlier work, the present authors have shown that hardness profiles are less dependent on the level of calculation than energy profiles for potential energy surfaces (PESs) having pathological behaviors. At variance with energy profiles, hardness profiles always show the correct number of stationary points. This characteristic has been used to indicate the existence of spurious stationary points on the PESs. In the present work, we apply this methodology to the hydrogen fluoride dimer, a classical difficult case for the density functional theory methods.

    • Author Affiliations

       

      Miquel Torrent-Sucarrat1 Miquel Duran1 Josep M Luis1 Miquel Solà1

      1. Institut de Química Computacional and Departament de Química, Universitat de Girona, Girona, Catalonia - E-17071, Spain
    • Dates

       
  • Journal of Chemical Sciences | News

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