Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10426
Title: Extrapolating to the One-Electron Basis Set Limit in Polarizability Calculations
Authors: Junqueira, G. M. A. 
Varandas, A. J. C. 
Issue Date: 16-Oct-2008
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 112:41 (2008) 10413-10419
Abstract: We report calculations of polarizabilities using total energies extrapolated to the complete basis set limit. A dual-level scheme has been employed, with the complete basis set limit of the correlation energy determined by the recently reported uniform singlet- and triplet-pair extrapolation method. The finite field approach has been employed, with tensors and averaged polarizabilities for the ground electronic states of H2, N2, CO, and H2O reported and compared with available experimental data in the literature. Exploratory results are also presented for C6H4NO2NH2.
URI: http://hdl.handle.net/10316/10426
ISSN: 1089-5639
DOI: 10.1021/jp8035988
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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