Class Scine::Utils::ThermochemistryCalculator¶
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class
ThermochemistryCalculator¶ This class calculates and stores the most important thermochemical data.
The class calculates important thermochemical descriptors, as the Zero Point Vibrational Energy, the standard enthalpy of formation, the system entropy, the heat capacity and the Gibbs’ free energy from the results of a vibrational analysis.
By default a temperature of 298.15 K and a molecular symmetry number of one are assumed. They can be adapted via the functions setTemperature() and setMolecularSymmetryNumber(), respectively. Using an incorrect symmetry number results into a wrong rotational entropy.
Public Functions
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void
setTemperature(double temperature)¶ Setter for the temperature at which the thermochemical calculation is performed.
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void
setZPVEInclusion(ZPVEInclusion inclusion)¶ In NDDO semiempirical methods, the ZPVE is already included in the electronic energy due to the way they are parametrized.
In the thermochemical calculation it must then not be included again.
- Parameters
inclusion: notIncluded is the standard way, alreadyIncluded is in case of the NDDO semiempirical methods.
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void
setMolecularSymmetryNumber(int sigma)¶ Sets the symmetry sigma factor.
- Parameters
sigma: The symmetry factor related to the point group symmetry of the molecule. Examples: Cn,v/h : n Dn,v/h : 2*n C_inf,v : 1 C_inf,h : 2 S_n : n/2 T : 12 O : 24 I : 60
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void