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Option moments

This option leads you to the following submenu:

add/change options for data group $moments
option            | status | description
------------------|--------|-------------------------------
point <x> <y> <z> |    T   | reference point = (x,y,z)
atom <i>          |    F   | reference point = atom no. <i>
0th               |    T   | compute 0th moment
1st               |    F   | compute 1st moment
2nd               |    F   | compute 2nd moment
3rd               |    F   | compute 3rd moment
------------------|--------|-------------------------------
-<moment>   : skip computation of <moment>
* or q(uit) : terminate input


This menu serves to specify the electrostatic moments to be calculated (0th=charge, 1st=dipole moment, 2nd=quadrupole moment, 3rd=octuple moment). The reference point is the origin of the coordinate system used in the calculation. The value of any calculated moment will be independent of this reference point, if all lower moments are zero. The default for the reference point is the origin, i.e. the coordinate system used for the calculation of the moments will be the same as the one in which the atomic coordinates are specified. The reference point may be changed by typing point with the three new coordinates appended. Alternatively you may choose the coordinates of one of the atoms as reference point by entering atom and the atom index.



TURBOMOLE M