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Using an Expanding Nondirect Product Harmonic Basis with an Iterative Eigensolver to compute Vibrational Energy Levels with as Many as Seven Atoms
We demonstrate that it is possible to use a variational method to compute 50 vibrational levels of ethylene oxide (a seven-atom molecule) with convergence errors less than 0.01 cm−1. This is done by beginning with a small ...
A Multi-Dimensional Smolyak Collocation Method in Curvilinear Coordinates for Computing Vibrational Spectra
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 ...
Using Quadrature and an Iterative Eigensolver to Compute Fine-Structure Ro-Vibrational Levels of Van der Waals Complexes: NH(Σ−3)–He, O2(Σg−3)–Ar, and O2(Σg−3)–He
We introduce a new method for computing spectra of molecules for which a spin-spin term in the Hamiltonian has an important effect. In previous calculations, matrix elements of the spin-spin term and of the potential were ...