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. Â© 1994.
|Titolo:||Calculation of frequency-dependent polarizabilities using coupled-cluster response theory|
|Data di pubblicazione:||1994|
|Parole Chiave:||Physics and Astronomy (all); Physical and Theoretical Chemistry|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1016/0009-2614(94)00051-4|
|Appare nelle tipologie:||1.1 Articolo in rivista|