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Magnetizability of doublet radicals using Fock space multi‐reference coupled cluster method
Author(s) -
Ravichandran Lalitha,
Vaval Nayana,
Pal Sourav
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22093
Subject(s) - coupled cluster , fock space , radical , chemistry , gaussian , complete active space , basis (linear algebra) , cluster (spacecraft) , computational chemistry , atomic physics , quantum mechanics , basis set , physics , density functional theory , mathematics , molecule , computer science , geometry , organic chemistry , programming language
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, NO 2 , OH, and BH 2 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