Re: [cclib-users] gbasis with Orca

[Karol L. <kar...@gm...>]

Hi Felix,

It might be lingering in a branch or pull request. Let me check and get
back to you.

Karol
On Mar 2, 2016 6:57 AM, "Felix Plasser" <fel...@un...> wrote:

> 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
>
>
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