A systematic benchmarking of computational vibrational spectroscopy with DFTB3: Normal mode analysis and fast Fourier transform dipole autocorrelation function
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DOI: 10.1002/jcc.25390
Abstract: Computational vibrational spectroscopy serves as an important tool in the interpretation of experimental infrared (IR) spectra. In this article, we present a systematic benchmarking study of DFTB3 with two different computational vibrational spectroscopic methods, based… read more here.
Keywords: normal mode; dftb3; systematic benchmarking; vibrational spectroscopy ... See more keywords