Sophy, K. B. ; Calaminici, Patrizia ; Pal, Sourav (2007) Density functional static dipole polarizability and first-hyperpolarizability calculations of Nan (n = 2, 4, 6, 8) clusters using an approximate CPKS method and its comparison with MP2 calculations Journal of Chemical Theory and Computation, 3 (3). pp. 716-727. ISSN 1549-9618
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Official URL: http://pubs.acs.org/doi/abs/10.1021/ct6003627
Related URL: http://dx.doi.org/10.1021/ct6003627
Abstract
We report the static dipole polarizability and first-hyperpolarizability of the sodium atom clusters, Nan, n = 2, 4, 6 and 8, using our recent implementation of a numerical-analytical approach to the coupled-perturbed Kohn-Sham (CPKS) equations in deMon2k. The calculations are reported for VWN and BP86 exchange-correlation functionals using Sadlej and TZVP-FIP1 basis sets which have been previously optimized for polarizability calculations. All-electron calculations were performed for the optimizations at the VWN/DZVP/A2 and PW86/DZVP/A2 levels. Comparisons are made with Hartree-Fock (HF) and MP2 benchmark calculations.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 25966 |
| Deposited On: | 04 Dec 2010 10:48 |
| Last Modified: | 05 Mar 2011 04:44 |
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