PREDICTION OF FUNDAMENTAL VIBRATIONAL FREQUENCIES AND INFRARED INTENSITIES: A BENCHMARK STUDY

Abstract

In this work we investigate the performance of second-order vibrational perturbation theory (VPT2) using force fields computed at the fc-CCSD(T) level in conjunction with different double-, triple-, and quadruple-$\zeta$ basis sets {\bf 86}, 4070 (1987)] and correlation-consistent (cc-pVXZ, X=D,T,Q) [T. H. Dunning, Jr., {\it J. Chem. Phys.} {\bf 90}, 1007 (1989)] basis sets.} for the prediction of fundamental vibrational frequencies and infrared intensities. A benchmark study comprising more than thirty small and medium sized molecules illustrates the accuracy and limitations of the presented scheme.