TURBOMOLE Users Forum
TURBOMOLE Modules => Escf and Egrad => Topic started by: robagl9695 on May 23, 2021, 01:33:26 AM

I want to calculate the angle between the transition electric dipole of the first electronic excitation of two molecules, A and B.
In order to do that, I've already performed TDDFT calculations on both molecules, and extracted from the output the coordinates for both vectors. However, to calculate the angle, I need to know if the transition dipole vector coordinates are calculated and displayed with respect to the Cartesian coordinate center or with respect to the CenterofMass of each molecule.
Can someone please clarify this?

Hi, they are calculated with respect to the Cartesian coordinate center. :)

Just to be completely and absolutely sure...
The set of coordinates that I input are the ones used in the calculations, so the molecule is never rotated or translated during the calculations?