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The Chemical Educator

ISSN: 1430-4171 (electronic version)

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Abstract Volume 16 (2011) pp 202-205

Observations on Calculations of Configuration Interaction and Basis Set Superposition Error

Ying Liu, Bihui Liu, Yue Liu*,†, and Michael G. B. Drew§

†College of Chemistry and Life Science, Shenyang Normal University, Shenyang, P.R. China,110034,; ‡Wabash College, 301 W Wabash Avenue, Crawfordsville, IN 47933, USA; §School of Chemistry, The University of Reading, Whiteknights, Reading RG6 6AD, UK
Received September 22, 2010. Accepted March 27, 2011.

Published: 19 July 2011

Abstract. In this paper a novel way of presenting CI theory is reported that offers many benefits to students when compared to traditional methods. Here, CI is considered from the point of view of space expansion by the products of one-electron orbitals which originate from orbital mixing. This approach, which is complementary to mathematical derivations, provides a smooth transition for students to understand CI from their knowledge of HF. The basis set superposition error (BSSE) can also be considered in a similar way.

Key Words: In the Classroom; physical chemistry; MO theory; space expansion; completeness of the basis set; orbital mixing

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