#!/usr/bin/env qpsh

# This second tutorial consists in obtaining the FCI energy of the
# H2O2 molecule. The geometry is given here in z-matrix format.
#
# To accelerate the convergence, instead of using Hartree-Fock MOs
# we will use CISD natural orbitals.

# 1. Create the EZFIO database, with the 6-31g basis set:

qp create_ezfio -b sto-6g_star h2o2.zmt

# 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 a CISD

qp run cisd | tee cisd.out

# 5. Obtain the natural orbitals of the CISD, and use them from now on

qp run save_natorb

# 6. Run the selected FCI with the CISD natural orbitals

qp run fci | tee fci.out