DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers
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DOI: 10.1515/psr-2017-0184
Abstract: Abstract The performance of ab initio and density functional theory (DFT) methods in calculating the vibrational wavenumbers in the isolated state was analyzed. To correct the calculated values, several scaling procedures were described in detail.… read more here.
Keywords: vibrational spectra; spectra scaling; computations vibrational; procedures improve ... See more keywords