mirror of
https://github.com/mveril/qp-demo
synced 2024-12-22 20:35:26 +01:00
34 lines
701 B
Plaintext
Executable File
34 lines
701 B
Plaintext
Executable File
#!/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
|
|
|
|
|