Abstract
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.
Notes
a Experimental fundamental frequencies given by Shimanouchi [Citation18,Citation19] (with exception of C2H2 with experimental values given by Van Lerberghe et al. [Citation17]).
b Error in experimental value greater than 3 cm−1, not included in statistics.
c Frequency shown corrected for Fermi resonance coupling.
MD, mean deviation; RMSD, root-mean-squared deviation; MAE, mean absolute error; MAX, maximum error.