Re: [cclib-devel] jaguar files

[Noel O'B. <no...@ca...>]

I'm onto this - users of Jaguar will need to specify ipvirt = whatever,
or we cannot guarantee any sensible results. This is one of the reasons
I need to rerun my Jaguar calcs.

On Thu, 2006-05-11 at 18:24 -0700, Adam Tenderholt wrote:
> I was thinking back to when I parsed Jaguar files for PyMOlyze, and I  
> remembered that there are cases when the number of alpha MOs is  
> different than beta MOs because it's possible to specify how many  
> virtual orbitals to print (ipvert, i think). I don't remember which  
> is the larger one, but it could mean that one of the mocoefficient  
> matrices have entries of zereos. If this isn't a big deal (I can't  
> think of a reason), then we're ok. Otherwise, we might have to switch  
> to a list of Numeric arrays.
> 
> Adam
>   
> 
> 
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