A QED-Hartree-Fock (HF) calculation is performed by specifying a QED-HF (qed-hf) wavefunction
in the method section of the input file. To start a ground state
QED-HF we specify
method
qed-hf
end method
do
ground state
end do
A minimal working example for a QED-HF single-point calculation on water with wavevector \(\vec{k}=(0,0,1)\), frequency \(\omega=0.5\) au and coupling \(\lambda=0.05\) au:
system
name: H2O
charge: 0
end system
do
ground state
end do
method
qed-hf
end method
qed
modes: 2
wavevector: {0.0, 0.0, 1.0}
frequency: {0.5, 0.5}
coupling: {0.05, 0.05}
end qed
geometry
basis: cc-pVDZ
H 0.86681 0.60144 0.00000
H -0.86681 0.60144 0.00000
O 0.00000 -0.07579 0.00000
end geometry
Save this as h2o.inp and invoke the launch script.
path/to/eT_launch.py h2o.inp
After the calculation finished you should find h2o.out and h2o.timing.out
in your working directory. If the calculation exited successfully
(look for eT terminated successfully! at the bottom of the file),
a summary of the calculation should be printed at the end.