TURBOMOLE Users Forum

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

Title: TDDFT Transition Dipole Reference
Post 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 TD-DFT 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 Center-of-Mass of each molecule.

Can someone please clarify this?

Title: Re: TDDFT Transition Dipole Reference
Post by: chris.hol on May 23, 2021, 10:49:07 AM

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

Title: Re: TDDFT Transition Dipole Reference
Post by: robagl9695 on June 03, 2021, 10:28:34 PM

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?