I second Konstantin. Typical calculations yields values of, say, -1000.000000 Hartrees, in kcal it would be x627.5 which would be unreasonably large and uncomfortable number.
--- On Mon, 3/1/10, Konstantin Tokarev <annu...@yandex.ru> wrote: > From: Konstantin Tokarev <annu...@yandex.ru> > Subject: Re: [OpenBabel-Devel] Energy units > To: "Michael Banck" <mba...@gmx.net> > Cc: openbabel-devel@lists.sourceforge.net > Date: Monday, March 1, 2010, 1:25 PM > > > > What about energies of geometry optimization > steps? It's much more convenient to see Hartrees > > Why? > > E.g., to see if SCF misconverged on some step when > monitoring running job > > > Michael > > > ------------------------------------------------------------------------------ > > Download Intel® Parallel Studio Eval > > Try the new software tools for yourself. Speed > compiling, find bugs > > proactively, and fine-tune applications for parallel > performance. > > See why Intel Parallel Studio got high marks during > beta. > > http://p.sf.net/sfu/intel-sw-dev > > _______________________________________________ > > OpenBabel-Devel mailing list > > OpenBabel-Devel@lists.sourceforge.net > > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > > -- > Regards, > Konstantin > > Яндекс.Почта. Письма есть. Спама > - нет. http://mail.yandex.ru/nospam/sign > > ------------------------------------------------------------------------------ > Download Intel® Parallel Studio Eval > Try the new software tools for yourself. Speed compiling, > find bugs > proactively, and fine-tune applications for parallel > performance. > See why Intel Parallel Studio got high marks during beta. > http://p.sf.net/sfu/intel-sw-dev > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
