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Description
(Conversation from PR #295)
Gaussian writes several thermochemistry magnitudes when a freq
calculation is requested, namely (some of them already being parsed):
- Temperature
- Pressure
- Zero-point correction
- Thermal correction to Energy
- Thermal correction to Enthalpy
- Thermal correction to Gibbs Free Energy
- Sum of electronic and zero-point Energies
- Sum of electronic and thermal Energies
- Sum of electronic and thermal Enthalpies
- Sum of electronic and thermal Free Energies
However, do we really want more ccData attributes for them? @berquist mentioned that:
We should avoid redundant/non-unique attributes if possible.
So we would need to assess if those magnitudes are either:
- Available in the output from other suites. In this case, fields could be added and parsing code should be written.
- Not available, but computable. A
method
should be added. - Not available, not computable directly. Mention that in the docs. Users that want to retrieve that data should subclass and add the parsing code themselves (what I am doing with
esigen
right now).
This issue is to resolve that discussion and proceed as decided.
schneiderfelipe