RT-TDDFT Molecular Orientation


Click here for full thread
Clicked A Few Times
Hello,

I am running an RT-TDDFT simulation. When I run the x,y,z polarization kicks, I am getting an absorption at the same energy for the y and z polarization. Is it possible to orient the molecule so that I only need to excite with x polarization?

The TDDFT calculation gives me a dipole vector: <0.0, 0.0929, 0.1425>

Any suggestions would be helpful.

Thanks,
Stacey