can be atom numbers or tag names. Note that the
current setting of dummies is remembered by the program across restarts via
the MOLPRO variable DUMMYATOMS. Dummies can be reset to
their original charges using a DUMMY card with no entries.
Sets nuclear charges on atoms 1,2 etc. to zero, for doing counterpoise
calculations, for example.
atom1, atom2, can be atom numbers or tag names. Note that the
current setting of dummies is remembered by the program across restarts via
the MOLPRO variable DUMMYATOMS. Dummies can be reset to
their original charges using a DUMMY card with no entries.
The program does not recognize automatically if the symmetry is reduced by defining dummy atoms. Therefore, for a given dummy atom, either all symmetry equivalent atoms must also be dummies, or the symmetry must be reduced manually as required. An error will result if the symmetry is not consistent with the dummy center definitions.