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. > > So, in short, this sounds like a great addition. > > Thanks, > -Geoff > -- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. sp...@xray.bmc.uu.se http://folding.bmc.uu.se ------------------------------------------------------------------------------ LogMeIn Central: Instant, anywhere, Remote PC access and management. Stay in control, update software, and manage PCs from one command center Diagnose problems and improve visibility into emerging IT issues Automate, monitor and manage. Do more in less time with Central http://p.sf.net/sfu/logmein12331_d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
