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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.
The text was updated successfully, but these errors were encountered:
(Conversation from PR #295)
Gaussian writes several thermochemistry magnitudes when a
freqcalculation is requested, namely (some of them already being parsed):However, do we really want more ccData attributes for them? @berquist mentioned that:
So we would need to assess if those magnitudes are either:
methodshould be added.esigenright now).This issue is to resolve that discussion and proceed as decided.
The text was updated successfully, but these errors were encountered: