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