Using an expanding nondirect product harmonic basis with an iterative eigensolver to compute vibrational energy levels with as many as seven atoms
Author:
Affiliation:
1. Chemistry Department, Queen’s University, Kingston, Ontario K7L 3N6, Canada
Funder
Natural Sciences and Engineering Research Council of Canada (NSERC)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4963916
Reference76 articles.
1. I. M. Mills, in Vibration-Rotation Structure in Asymmetric-and Symmetric-Top Molecules, edited by K. N. Rao and C. W. Mathews (Academic Press, New York, 1972), Vol. 1, p. 115.
2. The vibrational frequencies of ozone
3. Anharmonic vibrational properties by a fully automated second-order perturbative approach
4. Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices
5. Using Nested Contractions and a Hierarchical Tensor Format To Compute Vibrational Spectra of Molecules with Seven Atoms
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