Full-CI calculation

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