#!/usr/bin/env qpsh

# This first tutorial consists in obtaining the FCI energy of the HCN molecule.
# You can execute the commands interactively or you can execute this script.
# 
# In interactive sessions, don't hesitate to use tab-completion with qp
# commands.
#
# To know what a qp command does, you can use qp man, for example:
#
# qp man qp_edit



# 1. Create the EZFIO database, with the STO-6G* basis set:

qp create_ezfio -b sto-6g_star hcn.xyz

# 2. Run the Hartree-Fock calculation:

qp run scf | tee scf.out

# 3. Set the core MOs as frozen:

qp set_frozen_core

# 4. Run the selected Full-CI:

qp run fci | tee fci.out



# To see all the possible control parameters, you can do
#
# qp edit
#
# which will open a virtual input file in a text editor.
# The choice of the editor can be set via the EDITOR environment variable:
#
# export EDITOR=vim
#