Browsing Department of Chemistry Faculty Publications by Subject "Wavefunctions"
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A Multi-Dimensional Smolyak Collocation Method in Curvilinear Coordinates for Computing Vibrational Spectra (2015-12-02)In this paper, we improve the collocation method for computing vibrational spectra that was presented in Avila and Carrington, Jr. [J. Chem. Phys. 139, 134114 (2013)]. Using an iterative eigensolver, energy levels and ...