Extrapolating to the One-Electron Basis Set Limit in Polarizability Calculations

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• 作者：G. M. A. Junqueira ; A. J. C. Varandas
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：October 16, 2008
• 年：2008
• 卷：112
• 期：41
• 页码：10413-10419
• 全文大小：152K
• 年卷期：v.112,no.41(October 16, 2008)
• ISSN：1520-5215

文摘

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 Hb>2b>, Nb>2b>, CO, and Hb>2b>O reported and compared with available experimental data in the literature. Exploratory results are also presented for Cb>6b>Hb>4b>NOb>2b>NHb>2b>.