From: Adam T. <a-t...@st...> - 2007-05-15 20:37:34
|
> As fas as I can tell, everything in cclib still works with Numeric. > I haven't > actaully run the tests until now (just commited a little hack to > get the test > code working, though), but they do finish fine. The regression > tests are also > OK. It is wise, however, to drop Numeric at some point, since it is > not > supported anymore. The Mulliken and C-squared population analysis are broken with revision 624. I haven't really explored it other than noticing that the numbers are way off and that it looks like every aoresult for a given MO have the same number (~1). Adam |