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On the choice electronic structure method to calculate the quartic potential energy surface for the vibrational calculation of polyatomic molecules

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Abstract

A systematic study is made on the effects of electronic structure calculations on anharmonic spectra of polyatomic molecules. Our study is focused on the choice of electronic structure method and basis set to calculate the quartic potential energy surface (PES). We used two correlated methods Møller–Plesset perturbation theory and density functional theory with B3LYP functional and two different types of basis sets, aug-cc-pVTZ and 6-311G(2d,2p) to calculate the PES and linear DMS. For the vibrational description, we used the vibrational self-consistent field theory and the vibrational coupled cluster theory in bosonic representation.

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Acknowledgments

I am grateful to Professor M. Durga Prasad for his valuable suggestions and critical comments on this work. Financial support from UGC under D. S. Kothari post-doctoral fellowship scheme is acknowledged. I thank the referees for their inclusive comments to improve the paper.

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  1. School of Chemistry, University of Hyderabad, Hyderabad, 500046, India

    Subrata Banik

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  1. Subrata Banik
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Banik, S. On the choice electronic structure method to calculate the quartic potential energy surface for the vibrational calculation of polyatomic molecules. Theor Chem Acc 135, 203 (2016). https://doi.org/10.1007/s00214-016-1962-1

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