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Dernière version du 18 janvier 2013 à 15:56

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VB applications on PI systems

In all the following exercises, <math>\pi</math> the system will be taken as active, and the <math>\sigma</math> system as inactive. In all VB calculations, the <math>\sigma</math> orbitals shall be described by MOs delocalized onto the whole molecule. The excersise involves calculation of all the electrons. Yet, in principle the <math>\sigma</math> system could aslo be frozen by using the bfi option. Thus, such inputs/outputs are also given however, to avoid redundency, the results from these inputs are not summarized.




>> general guidelines for BOVB calculations