Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 29, Issue 3, Pages 445-450Publisher
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.20801
Keywords
coupled cluster; frequency dependent polarizability; dispersion coefficient; oxygen
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Funding
- EPSRC [EP/D502357/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/D502357/1] Funding Source: researchfish
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Time-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 H2O, and to obtain dispersion energy coefficients for their pair interactions. Results obtained with augmented quadruple-zeta basis sets agree well with the best literature values of the C-6 dispersion energy coefficients. Time-dependent coupled cluster with single and double excitations theory will be useful as a benchmark for evaluating more approximate theories. (C) 2007 Wiley Periodicals, Inc.
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