• An approximate theory of large molecules and molecular complexes

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      https://www.ias.ac.in/article/fulltext/jcsc/099/03/0149-0157

    • Keywords

       

      Ab initio theory; large molecules

    • Abstract

       

      We present here an approximateab initio formalism where a large molecule is treated in terms of its small subunits in such a way that both the integral generation and energy minimization problems are simplified. In this approach one can concentrate on one part of a molecular system and thus tailor the theoretical analysis to observations relating to this part of the system only.

    • Author Affiliations

       

      G P Das1 K Basu-Ghose1

      1. Physical Chemistry Division, National Chemical Laboratory, Pune - 411 008, India
    • Dates

       
  • Journal of Chemical Sciences | News

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