Ravichandran, Lalitha ; Vaval, Nayana ; Pal, Sourav (2009) Magnetizability of doublet radicals using Fock space multi-reference coupled cluster method International Journal of Quantum Chemistry, 109 (10). pp. 2191-2198. ISSN 0020-7608
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.220...
Related URL: http://dx.doi.org/10.1002/qua.22093
Abstract
In this article, we report the first implementation of the recently developed Fock space multireference coupled cluster (FSMRCC) response approach for magnetizabilities. The FSMRCC treats dynamic and static correlation in a very extensive manner. We report pilot application of the diamagnetizability of NO, NO2, OH, and BH2 radicals. We also report preliminary applications of the paramagnetic magnetizability of the NO radical. Standard atom-centered Gaussian basis functions have been used, and this allowed us to study the gauge dependence of the magnetizabilities.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| Keywords: | Magnetizability; Fock Space; Multireference |
| ID Code: | 25982 |
| Deposited On: | 04 Dec 2010 10:45 |
| Last Modified: | 05 Mar 2011 04:41 |
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