If you have not already done so, you should take a look at the eT_launch page to get an understanding of how the launch script works.
A Cavity Born-Oppenheimer ground state calculation can be performed with a HF, CC or CI wave function.
The photonic degrees of freedom are treated as a non-polarizable embedding.
To perform a CBO calculation it is necessary to include all the sections for the corresponding HF, CC or CI calculation.
Moreover, it is necessary to include the boson specifying for every mode of the field the displacement coordinate q with the keyword cbo .
A minimal working example for a Hartree-Fock calculation in Cavity Born-Oppenheimer approximation is:
- do
ground state
- method
hf
- boson
cbo: {0.1}
interaction type: photon
modes: 1
frequency: {0.5}
wavevector: {0, 0, 1}
coupling: {0.05}
- geometry
basis: cc-pVDZ
H 0.023452 0.185621 0.000000
H 0.906315 1.422088 0.000000
O 0.009319 1.133156 0.000000
At the end of the output file you can find the computed energy.