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An augmented effective core potential basis set for the calculation of molecular polarizabilities

✍ Scribed by Nicholas P. Labello; Antonio M. Ferreira; Henry A. Kurtz

Publisher: John Wiley and Sons
Year: 2005
Tongue: English
Weight: 90 KB
Volume: 26
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20282

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✦ Synopsis

Abstract

Calculations of molecular polarizabilities require basis sets capable of accurately describing the responses of the electrons to an external perturbation. Unfortunately, basis sets that yield suitable quantitative results have traditionally been all‐electron sets with large numbers of primitives, making their use computationally intractable even for moderately sized systems. We present a systematic augmentation of the effective core potential basis set of Stevens et al. [J Chem Phys 81, 12 (1984), Can J Chem 70, 612 (1992)] for 39 main group elements based on the procedure used to construct diffuse and polarization functions in the well‐known Sadlej basis sets [Collec Czech Chem Comm 53, 1995 (1988)]. Representative calculations have been performed and we have shown that results to within 1% of all‐electron calculations using the Sadlej basis set can be obtained for <1–35% of the computational cost using this new basis set. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1464–1471, 2005

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