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Alex Granovsky
gran@classic.chem.msu.su

you are right there is no prefactor of 3.

Kind regards,
Alex Granovsky


On Thu Jun 9 '16 3:51pm, Alan wrote
-----------------------------------
>Hi,

>I am using second moments as provided by the Stone analysis to define fragments and am concerned with the numeric prefactor.
>I assume that the second moments resulting from the Stone analysis are defined by M2_XY=int X×Y×rho(R).
>However, I am not completely sure how the qudrupole moments in the fragments are defined.
>Usually the quadrupole moments are defined by M2_XY=int 3X×Y×rho(R), but in Firefly it seems that they are defined by M2_XY=int XY×rho(R), i.e. without the prefactor of 3.
>Can anyone confirm this ?

>Regards, Alan