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Vibrational coupled cluster method; perturbation theory; effective Hamiltonian

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 e^se^-SHe^Se^s. 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

T DINESH SUBRATA BANIK¹

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

Published

January 2020

Manuscript received

27 April 2019

Manuscript revised

30 July 2019

Accepted

6 August 2019