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Molecular polarisabilities - a comparison of density functional theory with standard ab initio methods

✍ Scribed by Sean A.C. McDowell; Roger D. Amos; Nicholas C. Handy

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 298 KB
Volume: 235
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00076-g

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✦ Synopsis

Molecular polarisabilities calculated with density functional theory using both the local density approximation and a gradient corrected functional are contrasted with results obtained using standard ab initio methods. The ab initio methods used are SCE second-order and fourth-order M¢ller-Plesset perturbation theory and coupled-cluster methods using Bmeckner orbitals. The best agreement with experimental data comes from the coupled-cluster calculations. SCF values are systematically too low, and DFT results are too high.

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