Posted by Siva on October 12, 2005 at 11:42:00:
Sir:
We are interested in studying the dipole moments of excited states in order to understand certain spectroscopic shifts. It is clear from the caspt2 output file, that the 1-st cartesian moments refer to these dipole moments. Our query concerns the convention by with the components are given: do they give the center of positive charge relative to the center of negative charge or is it the other way round?