Subject: anisotropy of the susceptibility with G98

From: Jesús Rodríguez Otero <[email-masked]>
Date: Thu, 4 Apr 2002 15:52:03 +0200

Hi netters

Does Gaussian calculate correctly the anisotropy of the magnetic susceptibility?
It seems to me that no.

**********************************************************
Magnetic susceptibility (cgs-ppm):
   Isotropic =   -91.9555   Anisotropy=    47.0081
   XX=   -61.8277   YX=    -2.8296   ZX=     0.0070
   XY=    -2.7275   YY=   -66.9920   ZY=     0.0003
   XZ=    -0.0009   YZ=     0.0198   ZZ=  -147.0468
   Eigenvalues:  -147.0468   -68.2029   -60.6168
*********************************************************************

the correct thing is to calculate it of the following way?

anisotropy=Tzz-1/2(Txx+Tyy). This way the result is -82.64

or with the Eigenvalues?? This way the result is almost equal

Thanks