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Time-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficients

โœ Scribed by Richard J. Wheatley

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
105 KB
Volume
29
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

Abstract

Timeโ€dependent coupled cluster theory, with unrestricted electron spins and full treatment of orbital rotation, is used to calculate polarizabilities at imaginary frequencies for Li, Ar, HCl, CO, N~2~, O~2~, and H~2~O, and to obtain dispersion energy coefficients for their pair interactions. Results obtained with augmented quadrupleโ€zeta basis sets agree well with the best literature values of the C~6~ dispersion energy coefficients. Timeโ€dependent coupled cluster with single and double excitations theory will be useful as a benchmark for evaluating more approximate theories. ยฉ 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

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