Hello, On Sat, Nov 14, 2009 at 11:56:45PM +0300, Konstantin Tokarev wrote: > I'm working on library for conversion of basis sets between formats of > different quantum chemistry packages. Is it needed for OpenBabel > project, or it's better to run separate project? --
It is certainly something which is eventually needed for OpenBabel. My idea was to come up with a reasonable flexible data structure for basis set data in OpenBabel, and then write conversion routines for the existing formats (as well as a conversion to the Avogadro internal format). The second step would be to do the same with MO coefficients. Michael ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
