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10.7 Dummy centres

DUMMY,atom1,atom2,$\ldots$

Sets nuclear charges on atoms 1,2 etc. to zero, for doing counterpoise calculations, for example. atom1, atom2,$\dots$ can be Z-matrix row 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. Dummy centres are also reset to their original charges if (i) an INT command is encountered, or (ii) a new geometry input is encountered.

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 centre definitions.



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molpro@molpro.net 2017-12-14