> > Problem is in incomplete geometry information for optimization steps > > in output. Optimization details are written to another file (log), > > and output contains only active coordinates in unusual format, it > > won't be easy to reconstruct geometry even if all coords are > > active. > > 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. > > 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? -- Regards, Konstantin ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
