Performance of the reduced-size polarized Z3PolX basis set in calculations of vibrational polarizabilities, infrared, and Raman intensities: Application to formaldehyde molecule

摘要

In the present study we report on the results of calculations of pure vibrational polarizability and hyperpolarizability within the double-harmonic oscillator approximation for the formaldehyde molecule. The results of calculations of the infrared (IR) and Raman intensities are presented as well. The main goal of this investigation was to check the performance of a newly developed reduced-size polarized Z3PolX basis set. The calculations were performed using the Hartree-Fock (HF) method and the second-order Moller-Plesset (MP2) perturbation theory with several correlation consistent basis sets. It was found that in the case of formaldehyde, the electron correlation is crucial to reproduce the sign of beta(z)(v). Moreover, the overall performance of the Z3PolX basis set was satisfactory with the enormous reduction of computational time in comparison with correlation consistent basis sets. (c) 2005 Wiley Periodicals, Inc.