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Reducing the Cost of Using Collocation to Compute Vibrational Energy Levels: Results for CH2NH
In this paper, we improve the collocation method for computing vibrational spectra that was presented in the work of Avila and Carrington, Jr. [J. Chem. Phys. 143, 214108 (2015)]. Known quadrature and collocation methods ...
Computing Vibrational Energy Levels of CH4 With a Smolyak Collocation Method
In this paper, we demonstrate that it is possible to apply collocation to compute vibrational energy levels of a five-atom molecule using an exact kinetic energy operator (with cross terms and coordinate-dependent ...