American Institute of Physics, AIP Conference Proceedings
DOI: 10.1063/1.3225336
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A novel method is presented for the determination of bond current susceptibilities from ab initio calculations. Integration over domains in a plane perpendicular to the bond investigated allows defining contributions to the bond current susceptibilities for different orientation of the inducing magnetic field. Moreover the ipsocentric method has been used to separate the current susceptibility in sigma and pi contributions as well as in terms of individual spectral contributions. Examples of application of the method to benzene, ethylene and some simple linear molecules are reported.