Abstract
AbstractIn 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. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
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