Magnetizability of doublet radicals using Fock space multi-reference coupled cluster method

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...

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Published in:International journal of quantum chemistry 2009, Vol.109 (10), p.2191-2198
Main Authors: Ravichandran, Lalitha, Vaval, Nayana, Pal, Sourav
Format: Article
Language:English
Subjects:
Fock space
magnetizability
multireference
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description 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. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
doi_str_mv 10.1002/qua.22093
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subjects Fock space
magnetizability
multireference
title Magnetizability of doublet radicals using Fock space multi-reference coupled cluster method
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