[cclib-devel] problems

[Adam T. <a-t...@st...>]

So I've begun testing the methods, and I've come across problems--- 
some technical and the rest not:

1) We don't have any ADF calcs without symmetry, which means I can't  
easily determine whether MPA and CSPA work for ADF by comparing to  
PyMOlyze. Also, since it uses weird fonames, splitting up based on  
the linear combination atom names is not easily compared to the  
corresponding info printed in the files.

2) ADF doesn't parse homos in the dvb_sp_c.adfout file. I haven't  
looked into it yet.

3) GAMESS doesn't have two values in homos for it's unrestricted  
calculation.

4) GAMESS chokes on basicGAMESS-UK/dvb_sp.out and dvb_un_sp.out (no  
self.nbasis)

5) I don't have known working MPA or CSPA routines for GAMESS.

I'll work on 1 by starting an appropriate calc. I can also look at 2,  
but it'll be awhile before I get there. Hopefully you can fix the rest.

Adam