Protocol energy

The very basic computational protocol, a single-point energy calculation. If the calculated energy has some components, they can be printed as well - see Example 1.

Keywords used

This protocol does not use any specific keywords

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/energy/examples

# Energy example 1 - single-point calculation with energy decomposition

# MP3 calculation of water molecule
job: energy
geometry: A24:water # Geometry from the A24 dataset
charge: 0

# Calculation setup
interface: orca # call Orca program to do the calculation
method: mp3
basisset: 3-21G

# Printing of energy components (optional)
print: energy_decomposition