Introduction to CHAMP

The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations of atomic and molecular systems.

A zipped tutorial folder is located at: /project/project_465000321/tutorial-champ.tar.gz Copy that file to your home directory and unzip it using tar -xvzf tutorial-champ.tar.gz command.

There are several example folders inside

1. example01_H2O_HF
2. example02_H2O_DFT
3. example03_H2O_HF_optjas2body
4. example04_H2O_HF_dmc2body_tau0.05
5. example05_H2O_HF_dmc2body_tau0.02
6. example06_H2O_DFT_optjas2body
7. example07_H2O_DFT_dmc2body_tau0.05
8. example08_H2O_DFT_dmc2body_tau0.02
9. example09_H2O_DFT_optall
10. example10_H2O_DFT_dmc2body_optall_tau0.05
11. example11_H2O_DFT_dmc2body_optall_tau0.02
12. example12_COH2_ground_state_optJas
13. example13_COH2_ground_state_optall
14. example14_COH2_excited_state_optJas
15. example15_COH2_excited_state_optall
16. example16_COH2_ground_state_dmc2body_tau0.05
17. example17_COH2_excited_state_dmc2body_tau0.05

Each example directory will contain a setup folder, where you can generate the necessary input files for CHAMP from a single TREXIO file (in HDF5 format).