Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities.

Abstract

We present a systematic study of the basis set dependence of the backscattering vibrational Raman intensities and Raman Optical Activity (ROA) intensity differences. The accuracies of computed Raman intensities and ROA intensity differences for a series of commonly used basis sets are reported, relative to large reference basis sets, using the B3LYP density… (More)
DOI: 10.1021/ct200507e

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