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Ground State Calculation

This tutorial guides you through the process of calculating the ground state of a water molecule using Quantum Package (QP) for wavefunction generation and CHAMP for Quantum Monte Carlo calculations.

We will:

  1. Use Quantum Package to generate single-determinant wavefunctions (Hartree-Fock and DFT-PBE).
  2. Export these wavefunctions to the TREXIO format.
  3. Perform VMC and DMC calculations in CHAMP using the TREXIO file directly.