Hi! I'm developing group of C++ classes capable of storage gaussian basis sets (in form of blocks with given angular moment and two vectors with exponents and coefficients), and also ECPs. Classes includes methods for importing/exporting basis sets and ecps from/to different formats. My initial goal is handling of basis sets not included in many packages' libraries and modified basis sets. I don't realize how it will help with Cubes :)
P.S. IMHO, Cubes are not good format for MOs, since they are very large. I think it's more efficient to create surfaces directly form QC output -- Regards, Konstantin ------------------------------------------------------------------------------ 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
