Abstract
In this article I review methods for computing ro-vibrational energy levels of small polyatomic molecules. The principal impediment to the calculation of energy levels is the size of the required basis set. If one uses a product basis the Hamiltonian matrix for a four-atom molecule is too large to store in core memory. Iterative methods enable one to use a product basis to compute energy levels (and spectra) without storing a Hamiltonian matrix. Despite the advantages of iterative methods it is not possible, using product basis functions, to calculate ro-vibrational spectra of molecules with more than four atoms. A recent method combining contracted basis functions and the Lanczos algorithm is described.
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This work has been supported by the Natural Sciences and Engineering Research Council of Canada
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Carrington, T. (2016). Methods for Computing Ro-vibrational Energy Levels. In: Leszczynski, J., Shukla, M. (eds) Practical Aspects of Computational Chemistry IV. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-7699-4_5
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