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Input Preparation

Proper input preparation is essential for a successful QMC calculation. This section covers the steps to generate the necessary input files for CHAMP.

Key Steps

  1. Geometry Conversion:
    Convert molecular geometries from standard formats (XYZ, PDB) or quantum chemistry codes (TREXIO) into CHAMP format.

  2. Basis & MO Generation:
    Generate basis set and molecular orbital files. This often involves running a Hartree-Fock or DFT calculation using an external code (e.g., Quantum Package, PySCF, GAMESS) and converting the output.

  3. Jastrow Tuning:
    Create and tune the initial Jastrow factor to ensure numerical stability before starting the main optimization.

Tools

CHAMP provides several scripts and tools in the tools/ directory to assist with these tasks.