✦ LIBER ✦

Property calculations by coupled cluster based linear response theory: dynamic polarizability and van der Waals coefficient

✍ Scribed by Barnali Kundu; Debashis Mukherjee

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 515 KB
Volume: 179
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)87088-s

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✦ Synopsis

We propose and implement in this paper a highly correlated method for computing dynamic polarizability of closed-shell atoms and molecules and the van der Waals coefftcient C, of atoms within the framework of coupled cluster based linear response theory (CC-LRT). Excitation energies (EE), oscillator strengths and the dynamic dipole polarizability have been computed for He, Be and CH+. The coefficient Ca has been calculated for He and Be. Comparison with the existing data and high quality Cl results is found to be quite encouraging, indicating the promise of the method.