1. Enter in qpsh mode for auto completion
~/your_path_to_qp/bin/qpsh
  1. Create an EZFIO DATA BASE from .xyz
qp create_ezfio -b 6-31g hcn.xyz
# output:: hcn.ezfio DATA BASE
  1. Run a HF calculation on the EZFIO
qp run scf | tee output_file.scf.out
# output:: create MO basis in the EZFIO
  1. Freeze the 1s orbitals in the EZFIO
qp set_frozen_core
  1. Run the CIPSI algorithm on the EZFIO
qp run fci | tee output_file.fci.out
  1. Check the CONVERGENCE of the ENERGY
qp_e_conv_fci hcn.ezfio
# output:: hcn.ezfio.1.conv and pdf