Psi4 RT-Ehrenfest driver (rtehrenfest)

Confirm prerequisites

• Ensure psi4 is installed and importable in the driver environment.
• Provide an XYZ geometry file whose second line specifies charge and multiplicity (e.g., 0 1).

Configure socket mode

• Run:
  • mxl_driver --model rtehrenfest --address <host> --port <port> --param "molecule_xyz=../HCN_benchmark/hcn.xyz, functional=b3lyp, basis=cc-pvdz, dt_rttddft_au=0.04788, dft_grid_name=SG1, memory=2GB, num_threads=1, force_type=ehrenfest, n_fock_per_nuc=6, n_elec_per_fock=6"

Configure embedded mode

• Instantiate:
  • Molecule(driver="rtehrenfest", driver_kwargs={...})