Comparative study of CCSD(T) and DFT methods: Electronic (hyper)polarizabilities of glycine

Static electronic (hyper)polarizabilities of the two lowest-energy conformations of glycine have been computed in the gas phase by using high-level ab initio and DFT methods with the POL, LPOLX-ds and LPOLX-fl Sadlej basis sets. Response electric properties from Hartree-Fock, Moller-Plesset and DFT computations have been compared to those calculated with Coupled-Cluster levels. Long-range corrected CAM-B3LYP and omega B97X-D functionals are superior to B3LYP, B3PW91 and mPW1PW91 especially to predict first- and second-order hyperpolarizabilities. The results obtained with the POL, LPOLX-ds and LPOLX-fl basis sets have minor differences. The effects of the different conformation on the response electric properties have been illustrated. (C) 2011 Elsevier B.V. All rights reserved.