Re: [cclib-users] ADF outputs

[Noel O'B. <noe...@ma...>]

Dear Nuno,

Thanks for using GaussSum!

I'm sure you're doing nothing wrong. We are working to make our parsers
bullet-proof, but they are not perfect.

Due to ADF being a bit more original than the other comp chem packages,
we have found it quite difficult to know how to handle its output. My
co-author on cclib, Adam Tenderholt, has been the main developer on the
ADF output and hopefully will be able to help answer your question. I'm
going to cc your question to the cclib-users list as well as to Adam,
and we can continue this discussion there.

If you could send your compressed file to ccl...@go..., we
will be able to get to it. Please only do this if you agree to donate
your output file into the public domain (as we need to write tests with
donated output files - so that if we fix a bug, it stays fixed).
Otherwise, you could create a test output file that exhibits the same
problem (especially a smaller file!), and which you are happy to donate.

BTW - If you find any problems with WinGAMESS output files, please let
us know too, as I think I only have one test file from WinGAMESS.

Regards,
  Noel

On Fri, 2006-08-18 at 15:52 +0100, nun...@is... wrote:
> Hello!
> 
> I've recently downloaded your program gausssum 2.0 and I've tried using it on
> the examples supplied by cclib and they work fine. But I also tried to use my
> own ADF outputs and they don't seem to work.
> 
> I keep getting an error message from the gui saying ADF has no 'nmo' attributes
> when I try to compute the DOS which I assume has to do with the parsing of MO
> energies. Also I don't know exactly how to set up the groups.txt script for ADF
> since I don't know if the SFO nos. count the frozen cores.
> 
> Am I doing something wrong or is there an environment variable that I need to
> specify ? I tried converting the dos text to unix format but it's no good.
> 
> I'd send you the output file but it's 12Mb when compressed so I'm not too sure
> how I can let you have it. I could create an ftp account on my pc if you wish.
> Does that suit you ?
> 
> Anyway thanks for your efforts in creating gausssum. 
> 
> 
> Nuno A. G. Bandeira
> ---------------------