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Calculation of frequency-dependent polarizabilities using coupled-cluster response theory

✍ Scribed by Rika Kobayashi; Henrik Koch; Poul Jφrgensen

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
506 KB
Volume
219
Category
Article
ISSN
0009-2614

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✦ Synopsis

Coupled-cluster singles and doubles linear response (CCLR) calculations have been presented for frequency-dependent dipole polarizabilities and the results compared with the results from a CI-like approach to the equation of motion (EOMCC). The frequency-dependent polarizabilities are similar in the two approaches for single molecule calculations on small systems. However, the CCLR approach gives size-extensive polarizabilities, whereas the EOMCC approach does not. EOMCC calculations can therefore give unphysical polarizabilities, e.g. EOMCC calculations on a sequence of non-interacting LiH systems gave a negative polarizability for 20 or more non-interacting LiH systems. The CCLR approach is shown to be an attractive "black box" approach for the calculation of accurate frequency-dependent polarizabilities.

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