This protocol calculates standard heat of formation of a molecule, ΔfHO(298.15 K). It calls a harmonic vibrational calculation that provides the ZPVE and other thermodynamic contributions, and energy calculations of the molecule and the atoms it constitutes of.
To account for standard states of the elements, tabulated data are used. The complete procedure is described in ref. .
The following examples, along with all other files needed to run them, can be found in the directory cuby4/protocols/heat_of_formation/examples
#=============================================================================== # Heat of formation calculation example #=============================================================================== # A complete calculation o heat of formation of a methane # Fast DFT calculatiosn are used for demonstration # Multistep protocol is used to optimize the moleculle before the # thermochemistry calculation (which includes vibrational analysis) job: multistep steps: opt, thermo # The same method is used for optimization end frequencies, # here it is defined only one shared_method: &method_setup interface: turbomole method: dft functional: b3-lyp basisset: def2-SVP charge: 0 # Geometry optimization step calculation_opt: # Methane is built using SMILES geometry: smiles:C job: optimize opt_quality: 0.1 <<: *method_setup # Heat of formation calculation calculation_thermo: job: heat_of_formation print: energy_decomposition geometry: optimized.xyz # Setup for the vibrational analysis calculation_vib: <<: *method_setup # Analytic vibrations not available with RI: density_fitting: none # The energy itself can be calculated separately at better level calculation_ene: <<: *method_setup # The energy is calculated in larger basis: basisset: def2-TZVPP # This is applied only to isolated atom calculations of energy, # in addition to the common 'calculation_ene' setup calculation_ene_element: # The isolated atoms may be open-shell: spin_restricted: no