• Lowest order perturbative approximation to vibrational coupled cluster method in bosonic representation

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    • Keywords


      Vibrational coupled cluster method; perturbation theory; effective Hamiltonian

    • Abstract


      We propose a perturbative approximation to the vibrational coupled cluster method in bosonic representation to reduce the cost of calculating the cluster matrix elements by considering only the first order of S and r for the construction of the effective Hamiltonian ese-SHeSes. With the systematic analysis of theresults of two molecules, H2O and 1,1-difluoroethylene, we find that the accuracy of the transition energies with such low order approximation is comparable to the fully converged VCCM

    • Author Affiliations



      1. School of Chemistry, University of Hyderabad, Hyderabad 500 046, Telangana, India
    • Dates

  • Journal of Chemical Sciences | News

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      Posted on July 25, 2019

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