On 05/11/2012 20:53, David van der Spoel wrote:
> On 2012-11-05 21:30, Geoff Hutchison wrote:
>>> formation. While the coding is available and straightforward, I don't
>>> know whether the OB policy allows one to read an additional file in
>>> order to get these numbers.
>>
>> These are done through the various "table" classes. See src/data.cpp for 
>> examples (i.e., periodic table in OBElementTable).
>>
>> I can't remember -- aren't these basis set and functional-dependent? I think 
>> there's a similar problem for computed NMR shifts.
>>
> Yes they are, and I have a small table for the different methods
> implemented in Gaussian, G2,G3,G4,CBS-QB3 for the most common atoms. One
> needs experimental corrections too (sic!).
>
> Ok, I'll dig into the data.cpp. It seems that the data files in /data
> are pretty much in any format... In that case I guess I can just drop
> mine in their as well.
>
>>> 2. If OB in this manner can produce the TRUE heat of formation, it may
>>> cause confusion, because the energy types which are reported based on
>>> Gaussian files now are also called heats of formation - but they are not.
>>
>> I don't think anyone really uses the Gaussian energies. But I don't think 
>> this is an insurmountable problem.

I know that Chris Morley, among others, would be very happy to get 
absolute heats of formation.

Another program I am involved in (Mesmer) does this conversion, but I 
think it would be a generally useful addition to OB. The corrections 
sound interesting, and might help in making the black art of getting 
reliable numbers from comp chem a bit more transparent to non-experts 
like me. Does this need a more systematic way of recording the basis 
set/method information? When the numbers are used elsewhere this 
metadata really should accompany them.

Chris

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