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
On 2012-11-06 11:57, Chris Morley wrote:
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
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
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
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
