Konstantin Tokarev wrote: > 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 > To generate a surface you need to run marching cubes or something of that nature in order to extract a surface. A cube provides a reasonable data structure to run a marching cubes algorithm on. If you are just going to extract one isosurface, you know the one you want and that is it then calculating directly with some caching might be a little more efficient.
In order to calculate the magnitude of an MO you need a data structure with the basis sets, and MO coefficients. That is why I thought there might be some scope for collaboration. To be honest Michael's idea might work too, where OB could feed a library with data in the right form. Right now I don't have the time to explore this, but I will try to make time in the near future. Marcus ------------------------------------------------------------------------------ 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
