Re: [cclib-devel] Jaguar parser errors

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

> The last one, the test for moenergies for Jaguar 6.5, was failing  
> becuase not
> all the virtual orbitals are printed for dvb_sp_un. In order to  
> print all of
> them, "ipvirt=-1" needs to be in the input file (as in the input  
> files for
> the other Jaguar versions).

I think we should try to handle the cases when not all of the virtual  
orbitals are printed. Most population analyses can be done on   
individual MOs, and for a large system, it's not always practical to  
print information about every virtual orbital. (Plus my Jaguar-using  
labmates claim that on big systems the job will crash because it's  
trying to write a swap file larger than 2 GB.)

Adam