Molecular Systems¶

This section covers workflows specific to isolated molecular systems.

Available Workflows¶

• VMC Optimization:
  Optimizing the wavefunction (Jastrow, orbitals) using Variational Monte Carlo.

• VMC → DMC Workflow:
  A complete workflow starting from VMC optimization and proceeding to a production DMC calculation.

• DMC Forces:
  Calculating atomic forces in DMC for geometry optimization or vibrational analysis.

• Excitation Energy:
  Calculating vertical excitation energies using state-specific or state-average optimization.

• Open-shell Systems:
  Specific considerations for open-shell molecules (unpaired electrons).