Quantum Package and CHAMP

We will first use Quantum Package (QP) to generate two single-determinant wave functions for the water molecule. A first one with Hartree-Fock orbitals, and a second one with PBE Kohn-Sham orbitals. Then, we will export these wave functions into the TREXIO format, which is a general format for storing arbitrary wave functions.

Table of contents

• Basis Sets and Pseudopotentials
• Geometry
• Hartree-Fock calculation
• DFT Calculation
• QMC runs (a) Check setup
• QMC runs (b) Introduce and optimize Jastrow
• QMC runs (c) Diffusion Monte Carlo