[cclib-users] gbasis with Orca

[Felix P. <fel...@un...>]

Hi, I am just testing cclib for a new project of ours.

What I was wondering is: Is it possible to get the gbasis attribute from 
Orca? In the "parsed data notes" it says the it should work if I include 
the line
Print[ P_Basis ] 2 in the output block

Indeed, that will print out the basis coefficients and exponents (see 
the attached orca.out file), but the gbasis attribute is not parsed. I 
checked the newest source from github and it looks like the file 
orcaparser.py does not contain the word gbasis anywhere. So I assume 
this is not parsed?

I guess it will not be too much trouble for me to add the functionality. 
I just wanted to check if this is already there before I would try to 
implement it myself.

Thank you,
Felix

-- 
Felix Plasser
Institute for Theoretical Chemistry
University of Vienna
Währingerstr. 17/404
1090 Wien
fel...@un...
http://homepage.univie.ac.at/felix.plasser/
Tel.: +43-1-4277-52757