期刊
MOLECULAR PHYSICS
卷 111, 期 9-11, 页码 1492-1496出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2013.811303
关键词
atomic natural orbital; fundamental frequencies; basis set; fermi resonance
The performance of the NASA Ames atomic natural orbital (ANO) basis sets for calculating fundamental vibrational frequencies is examined, using the CCSD(T) treatment of electron correlation and second-order vibrational perturbation theory. Particular attention is paid to the performance of the small, cost-effective truncations ([3s 2p 1d] and [4s 3p 2d 1f] on second-row atoms) known as ANO0 and ANO1, as similarly sized basis sets must necessarily be used for high-level correlation treatment of large' molecules. It is found that the ANO0 and ANO1 basis sets - particularly the former - outperform comparably sized correlation consistent basis sets for the calculation of vibrational frequencies, suggesting that the ANO0 basis is a useful tool for this area of computational chemistry.
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