Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.476518
Reference35 articles.
1. The study of molecular spectroscopy by ab initio methods
2. Evolution of the Molecular Organization in Bis(n-propylimido)perylene Films under Thermal Annealing
3. Ab initio theoretical frequencies and intensities in the interpretation of infrared spectra
4. Density Functional Theory of Electronic Structure
5. The performance of a family of density functional methods
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