# Protocol heat_of_formation

This protocol calculates standard heat of formation of a molecule, Δ_{f}H^{O}(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. [1].

- http://www.gaussian.com/g_whitepap/thermo.htm

## Input structure

#### The protocol requires following blocks in the input:

- calculation_vib - Setup for the calculation of vibrations
- calculation_ene - Setup for the calculation of energy

## Keywords used

#### Keywords specific for this protocol:

#### Other keywords used by this protocol:

## Examples

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: uhf
```