Assessment of the performace of the functional density theory to compute molecular polarizabilities using molecular polarization maps

Issue title: Atomic and molecular nonlinear optics: Theory, Experiment and Computation A homage to the pioneering work of Stanisław Kielich (1925-1993)

Guest editors: G. Maroulis, T. Bancewicz, B. Champagne and A.D. Buckingham

Article type: Research Article

Authors: Roset, Lurdes | Perez, Juan J.^{; *}

Affiliations: Department of Chemical Engineering, Technical University of Catalonia ETS d'Enginyeria Industrial, Av. Diagonal, 647, 08028 Barcelona, Spain

Correspondence: [*] Corresponding author. Tel.: +34 934016679; Fax: +34 934017150; E-mail: [email protected].

Abstract: In the present report we analyze the performance of DFT to compute molecular polarizabilities through the analysis of molecular polarization potential that can be used as a tool to understand their spatial effects in the calculation of molecular polarizabilities. This is done in the present report through the results obtained for three reference molecules: hydrogen cyanide, formaldehyde and urea. Calculations were carried out at the density functional theory using the BLYP and B3LYP functionals. The results of the polarization maps reveal similar trends observed with the calculation of the different components of the polarizability tensor. However, the use of the maps permits to understand spatial effects specific for each level of calculation and each basis set.

DOI: 10.3233/JCM-2010-0340

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 10, no. 3-6, pp. 535-543, 2010