On Sun, May 09, 2010 at 11:19:14AM +0400, Konstantin Tokarev wrote: > > Yeah, that is pretty annoying; however, I almost always use an > > external optimizer anyway so haven't taken a close look at this. > > Out of curiosity: what optimizer? is it publicly available? Yes, > Molpro's internal is a holy crap for large molecule's, even authors > consider it.
No, it's something hackish my Ph.D. advisor came up with some time ago. > > But I think it should be possible to reconstruct the geometry for each > > step, and this might even be some sort of "killer feature" for Molpro > > users. > > Why reconstruct if it's simplier to read cml? Because there is non-XML Molpro output as well. Michael ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
