[molpro-user] Mass and Charge oriented

lilianna bryjko lbryjko at yahoo.com
Wed Nov 16 15:50:06 GMT 2011


I tried check the differences between quadrupole and dipole moments relative to the center of nuclear mass and charges for DNA's bases. I use Molpro 2009.1 and "orient" option. I did not get any differences. I know that dipole and quadrupole moments are origin dependent. Does it mean that in my case the centre of charge and mass are the same, or Molpro does not read orient,mass or orient,charge options.

Best wishes,

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