I should comment about STO vs. GTO.. Since we're primarily interested in visualization, it may be worthwhile to simply convert all STO wave functions to GTO via STO-3G coefficients.
I don't have the formulas handy, but this would solve a great many issues. For example GAMESS-US will use STO descriptions for semiempirical calculations. So until you start reading the file, you don't know if a GAMESS output file really has GTO or STO wave functions. Similarly, Molden files can incorporate either. I think it's something to add to the todo - since STO are not as frequently used. -Geoff ------------------------------------------------------------------------------ _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
