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
>
> 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).
Hi,
I'm working on implementing the Gaussian Thermochemistry model into OB.
For this one needs to extract three values from three different lines of
the file, and post-process them.
The simple route, which works fine, is to put these into OBPairData and
extract the three values in in my extern
