Multilevel Fragmentation and Boundary Corrections for Accurate Vibrational Spectra of Large Molecules.

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DOI:10.1021/acs.jctc.6c00816
作者：Vincenzo Barone,Luigi Crisci,Marco Mendolicchio
文献类型：期刊论文
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American Chemical Society (ACS)

Abstract：Accurate anharmonic vibrational spectroscopy of medium-size molecules requires potential energy surfaces of near-spectroscopic quality, but the cost of direct high-level treatments rapidly b

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