Localized Normal Coordinates in Accurate Vibrational Structure Calculations: Benchmarks for Small Molecules.
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DOI: 10.1021/acs.jctc.9b00381
Abstract: The impact of localized CH-stretching normal coordinates in comparison to canonical normal coordinates on the performance of accurate vibrational structure calculations has been studied for simple molecules of up to eight atoms. Two aspects have… read more here.
Keywords: vibrational structure; accurate vibrational; normal coordinates; localized normal ... See more keywords