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Static Dipole Polarizability of N-Octane Calculated With MinPol Basis Sets

In: Computing Letters
Author:
George Maroulis Department of Chemistry University of Patras Patras GR-26500 Greece

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Online Publication Date:
06 Mar 2006
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We present a systematic study of the dipole polarizability of n-octane. Our investigation relies on the recently proposed minimally polarized basis sets (MinPOL). It is shown that these small basis sets yield values for the mean and the anisotropy of the polarizability convincingly close to the available experimental results.

Title:
Static Dipole Polarizability of N-Octane Calculated With MinPol Basis Sets
Article Type:
Research Article
DOI:
https://doi.org/10.1163/157404006778330852
Language:
English
Pages:
139–147
Keywords:
Octane; MinPOL basis sets; polarizability
In:
Computing Letters
In:
Volume 2: Issue 3
Received:
10 Aug 2006
Accepted:
18 Aug 2006
Publisher:
VSP
E-ISSN:
1574-0404
Subjects:
Mathematics & Computer Sciences, Biology

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