2g_limitations - WatsonGroupTCD/J2suscep GitHub Wiki

Limitations

The determination of the susceptibility for very large systems is limited by the available memory (RAM). This is because the size of the matrix containing Ms elements increases rapidly with the increase in the number of unpaired electrons and paramagnetic centres. The total number of elements in the matrix containing the Ms elements can be given as [(no. of unpaired electrons on centre 1) * (no. of unpaired electrons on centre 2) * (no. of unpaired electrons on centre 3) * ……...]2. For example, for a {MnIII4} system, the matrix contains a total of (5*5*5*5)2 =) 390,625 elements, for a {MnIII5} system, the matrix contains a total of (55*55 =) 9,765,625 elements while for a {MnIII6} system, the matrix contains (56*56 =) 244,140,625 elements. Since the calculation of susceptibility requires the exact diagonalisation of the whole matrix, the matrix needs to be stored in the memory and hence the limitation.

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