QED calculation

Setting up an QED-HF calculation

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.

Relevant input sections

Solver SCF

HF mean value

QED