Your first CIPSI calculation with the QP !
Channel: Quantum Package
Date: 2019-02-05

Visit our website : 
https://quantumpackage.github.io/qp2/

Here are the commands I used for the calculations in the video : 

# Enter in qpsh mode for auto completion
~/your_path_to_qp/bin/qpsh
# Create an EZFIO DATA BASE from .xyz 
=====================================
qp create_ezfio -b 6-31g hcn.xyz
# output:: hcn.ezfio DATA BASE 

# Run a HF calculation on the EZFIO 
===================================
qp run scf | tee output_file.scf.out
# output:: create MO basis in the EZFIO

# Freeze the 1s orbitals on the EZFIO
=====================================
qp set_frozen_core

# Run the CIPSI algorithm on the EZFIO
======================================
qp run fci | tee output_file.fci.out

# Check the CONVERGENCE of the ENERGY
qp_e_conv_fci hcn.ezfio
# output:: hcn.ezfio.1.conv and pdf