On Tue, 29 Nov 2011 18:51:22 -0000, Geoffrey Hutchison <ge...@geoffhutchison.net> wrote:
> > On Nov 25, 2011, at 1:52 PM, Ian Kirker wrote: > >> As far as I can tell from the OpenBabel source, it should read (Mulliken) >> charges from .log files but not from formatted checkpoint files. Charge >> information *is* contained in both, but the fchk format reader doesn't seem >> to contain any code to read it in from fchks as far as I saw. > > If you can point me to the sections of the fchk which contain partial > charges, I'm happy to add them -- it's really easy. (For example, do ESP or > other formal charges show up in the fchk?) I'm using g09_a02, just in case it's different between g03 and g09 or subversions. So, using for example a water calculation (it's always water), in a QM calculation there are (always, as far as I can tell) Mulliken charges: Mulliken Charges R N= 3 -6.32265630E-01 3.16132815E-01 3.16132815E-01 If you add "pop=npa" to the route line, you can also get NPA charges in there: NPA Charges R N= 3 -9.53490152E-01 4.76745076E-01 4.76745076E-01 And, similarly, "pop=esp", ESP charges: ESP Charges R N= 3 -7.46505199E-01 3.73252600E-01 3.73252600E-01 Adding in the calculation of Hirshfeld charges seems to only add those to the logfile, not the fchk, alas. I don't think it does contain formal charge, but it does contain information on the number of bonds to each atom and connectivity - I can run some quick tests to see what this is based on (e.g. what you specify, or some automatic bond-finder, and whether it counts doubles as two) if this'd be useful. -Ian ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
