Re: [cclib-users] Can cclib extract nuclear repulsion energy?

[Martin R. <mar...@gm...>]

Works like charm, thanks a bunch for the quick reply. And yes, why not
include it as a method, saves code space!

Cheers,
Martin

On Mon, Oct 20, 2014 at 10:49 PM, Karol Langner <kar...@gm...>
wrote:

> I wrote up a gist showing how the NRE can be calculated:
> https://gist.github.com/langner/ac912b36122c367c5ab4
>
> If you run that, it should print around 8.88 hartress, which is also the
> value in that output file:
>
> https://github.com/cclib/cclib/blob/master/data/QChem/basicQChem4.2/water_mp4sdq.out#L97
>
> Perhaps including it as a method with cclib would be a good solution?
>
> Cheers,
> Karol
>
>
> On Mon, Oct 20, 2014 at 10:29 PM, Karol Langner <kar...@gm...>
> wrote:
>
>> Hi Martin,
>>
>> That is not parsed currently. It could be included, but if I'm not
>> mistaken it's very straightforward to calculate it based on parsed
>> coordinates and nuclear charges, right?
>>
>> Karol
>>
>> On Mon, Oct 20, 2014 at 9:37 PM, Martin Rahm <mar...@gm...>
>> wrote:
>>
>>> This is a very simple thing, but one I'm not sure cclib can do. Have I
>>> simply missed it, or could it be included?
>>>
>>> Thanks,
>>> Martin
>>>
>>>
>>>
>>> ------------------------------------------------------------------------------
>>> Comprehensive Server Monitoring with Site24x7.
>>> Monitor 10 servers for $9/Month.
>>> Get alerted through email, SMS, voice calls or mobile push notifications.
>>> Take corrective actions from your mobile device.
>>> http://p.sf.net/sfu/Zoho
>>> _______________________________________________
>>> cclib-users mailing list
>>> ccl...@li...
>>> https://lists.sourceforge.net/lists/listinfo/cclib-users
>>>
>>>
>>
>