Hartree-Fock 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

1. Run a HF calculation on the EZFIO and put the output in a file

qp run scf | tee hcn.ezfio.scf.out