Protocol atomization_energy

This simple protocol calculates the atomization energy of a molecule. In addition to the calculation of the molecule, it automatically performs the calculations of the free atoms.

Keywords used

Keywords specific for this protocol:

Other keywords used by this protocol:


The following examples, along with all other files needed to run them, can be found in the directory cuby4/protocols/atomization_energy/examples

# Atomization energy calculation example

job: atomization_energy

# Water molecule from the A24 data set
geometry: A24:water
charge: 0

# Use the 'classical' B3-LYP/6-31G* setup
interface: turbomole
method: dft
functional: b3-lyp
basisset: 6-31G*

# The free atoms are open-shell, the following keyword automatically swithes 
# on unrestricted spin treatment in such cases (but uses RHF for closed shell
# species to save time)
spin_restricted: auto_uhf