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The determination of hyperpolarisabilities using density functional theory

✍ Scribed by Susan M. Colwell; Christopher W. Murray; Nicholas C. Handy; Roger D. Amos

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
692 KB
Volume
210
Category
Article
ISSN
0009-2614

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✦ Synopsis

The theory for the calculation of the static polarisability (Y and hyperpolarisahility fi using density functional theory is presented.

In particular the computational implementation of the coupled-perturbed Kohn-Sham equations is discussed. Calculations on CH20 and CHsCN are reported using large basis sets and accurate quadrature using the local density approximation (S-VWN). The results suggest that DFf is a promising method for the determination of these properties. Finally it is argued that the theory of Vignale, Rasolt and Geldart can be used as a basis for the determination of frequency-dependent polarisabilities.

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