RT-TDDFT Molecular Orientation

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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

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If your molecule possesses sufficient symmetry, then you could reduce the number of simulations you need to perform. See https://arxiv.org/abs/0710.2624 for more details.


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